Publikationen Jürgen Gauß

2016 -

  1. Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory
    J.J. Eriksen and J. Gauss
    submitted for publication
  2. The Ground State Electronic Energy of Benzene
    J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu,, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar and J. Gauss
    J. Phys. Chem. Lett., accepted for  for publication
  3. Supramolecular Packing Drives Morphological Transition of Charged Surfactant Micelles
    K. Schäfer, H. B. Kolli, M.K. Christensen, S.L. Bore, G. Diezemann, J. Gauss, G. Milano, R. Lund and M. Cascella
    Angew. Chem., accepted for publication
  4. Coupled-Cluster Techniques for Computational Chemistry: The CFOUR Program Package
    D. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P.G. Szalay, J. Gauss and J.F. Stanton
    J. Chem. Phys. 152, 214108-1-34 (2020)
  5. Determination of Accurate Rest Frequencies and Hyperfine Structure Parameters of Cyanobutadiyne, HC5N
    T.F. Giesen, M.E. Harding, J. Gauss, J.-U. Grabow and H.S.P. Müller
    J. Mol. Spectrosc. 371, 111303-1--7 (2020)
  6. Deuterium Hyperfine Splittings in the Rotational Spectrum of NH2D as Revealed by Lamb-Dip Spectroscopy
    M. Melosso, L. Dore, J. Gauss and C. Puzzarini
    J. Mol. Spectrosc. 370, 111291-1--8 (2020)
  7. Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3H2+-H2 Collision Complex
    C.R. Markus, O. Asvany, T. Salomon, P. Schmid, S. Banhatti, S. Brünken, F. Lipparini, J. Gauss and S. Schlemmer
    Phys. Rev. Lett. 124, 233401-1-6 (2020)
  8. High-Resolution Rovibrational Spectroscopy of c-C3H2+: The ν7 C-H Antisymmetric Stretching Band
    O. Asvany, C.R. Markus, T. Salomon, P. Schmid, S. Banhatti, S. Brünken, F. Lipparini, J. Gauss and S. Schlemmer
    J. Mol. Struct. (special issue in memory of John Hougen) 1214, 128023-1-6 (2020)
  9. The Grignard Reaction - Unraveling a Chemical Puzzle
    R.M. Peltzer, J. Gauss, O. Eisenstein and M. Cascella
    J. Am. Chem. Soc. 142, 2984-2994 (2020)
    press release of University of Oslo
    commentary in Chemistry & Engineering News
  10. Generalized Many-Body Expanded Full Configuration Interaction Theory
    J.J. Eriksen and J. Gauss
    J. Phys. Chem. Lett. 10, 7910-7915 (2019)
  11. Gas-Phase Vibrational Spectroscopy of the Hdrocarbon Cations l-C3H+, HC3H+ and c-C3H2+: Structures, Isomers, and the Influence of Neon-Tagging
    S. Brünken, F. Lipparini, A. Stoffels, P. Jusko, B. Redlich, J. Gauss and S. Schlemmer
    J. Phys. Chem. A 123, 8053-8062 (2019)
  12. Temperature Dependent Mechanical Unfolding of Calixarene Nanocapsules Studied by Molecular Dynamics Simulations
    T. Kato, K. Schäfer, S. Jaschonek, J. Gauss and G. Diezemann
    J. Chem. Phys. 151, 015102-1-10 (2019)
  13. Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
    J.J. Eriksen and J. Gauss
    J. Chem. Theor. Comp. 15, 4873-4884 (2019)
  14. Implementation of Analytic Gradients for CCSD and EOM-CCSD using Cholesky Decomposition of the Electron-Repulsion Integrals and their Derivatives: Theory and Benchmark
    X. Feng, E. Epifanovsky, J. Gauss and A.I. Krylov
    J. Chem. Phys. 151 014110-1-9 (2019)
  15. Analytic Calculation of First-Order Properties within the Mean-Field Variant of Spin-Free Exact Two-Component Theory
    T. Kirsch, F. Engel and J. Gauss
    J. Chem. Phys. 150, 204115-1-9 (2019)
  16. Infrared Spectroscopy of Disilicon-Carbide, Si2C: The ν3 Fundamental Band
    D. Witsch, V. Lutter, A. Breier, K.M.T. Yamada, G.W. Fuchs, J. Gauss and T.F. Giesen
    J. Phys. Chem. A 123, 4168-4177 (2019)
  17. Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using A Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory
    D. Datta and J. Gauss
    J. Chem.Theor. Comp. 15, 1572-1592 (2019)
  18. A One-Electron Variant of Direct Perturbation Theory for the Treatment of Scalar-Relativistic Effects
    S. Stopkowicz and J. Gauss
    Mol. Phys. 117, 1242-1251 (2019)
  19. Mass-Independent Analysis of the Stable Isotopologues of Gas-Phase Titanium Monoxide - TiO
    A.A. Breier, B. Waßmuth, G.W. Fuchs, J. Gauss and T.F. Giesen
    J. Mol. Spectrosc. 355, 46-58 (2019)
  20. Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homo Chalcogen Intermolecular Bond
    D.A. Obenchain, L. Spada, S. Alessandrini, S. Rampino, S. Herbers, N. Tasinato, M. Mendolicchio, P. Kraus, J. Gauss, C. Puzzarini, J.-U. Grabow and V. Barone
    Angew. Chem. Int. Ed. Engl. 57, 15822-15826 (2018)
  21. The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory
    K.D. Nanda, A.I. Krylov and J. Gauss
    J. Chem. Phys. 149, 141101-1-5 (2018)
  22. The Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: The Case Study of Sulfur-Containing Molecules of Astrochemical Interest
    S. Alessandrini, J. Gauss and C. Puzzarini
    J. Chem. Theor. Comp. 14, 5360-5371 (2018)
  23. Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
    J.J. Eriksen and J. Gauss
    J. Chem. Theor. Comp. 14, 5180-5191 (2018)
  24. A Fundamental Catalytic Difference between Zn and Mn Dependent Enzymes Revealed in a Bacterial Isatin Hydrolase
    T. Sommer, K. Bjerregaard-Andersen, L. Uribe, M. Etzerodt, G. Diezemann, J. Gauss, M. Cascella and J.P. Morth
    Scientific Reports 8, 13104-1-11 (2018)
  25. Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment
    H. B. Kolli, A. de Nicola, S. L. Bore, K. Schäfer, G. Diezemann, J. Gauss, T. Kawakatsu, Z.-Y. Lu, Y.-L. Zhu, G. Milano and M. Cascella
    J. Chem. Theor. Comp. 14, 4928-4937 (2018)
  26. A Mass-Independent Expanded Dunham Analysis of Aluminum Monoxide and Aluminum Monosulfide
    A.A. Breier, B. Waßmuth, T. Büchling, G.W. Fuchs, J. Gauss and T.F. Giesen
    J. Mol. Spectrosc. 350, 43-50 (2018)
  27. Perturbative Treatment of Spin-Orbit Coupling within Spin-Free Exact Two-Component Theory Using Equation-of-Motion Coupled-Cluster Methods
    L. Cheng, F. Wang, J.F. Stanton and J. Gauss
    J. Chem. Phys. 148, 044108 (2018)
  28. Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia Aggregata Investigated by Computer Simulations
    L. Uribe, G. Diezemann, J. Gauss, J.P. Morth and M. Cascella
    Chem. - Eur. J. 24, 5074-5077 (2018)
  29. Intramolecular Structural Parameters are Key Modulators of the Gel-Liquid Transition in Coarse Grained Simulations of DPPC and DOPC Lipid Bilayers
    S. Jaschonek, M. Cascella, J. Gauss, G. Diezemann and G. Milano
    Biochem. Biophys. Res. Commun. 498, 327-333 (2018)
  30. Virtual Orbital Many-Body Expansions: A Possible Route Towards the Full Configuration Interaction Limit
    J.J. Eriksen, F. Lipparini and J. Gauss
    J. Phys. Chem. Lett. 8, 4633-4639 (2017)
  31. Germanium Dicarbide: Evidence for a T-Shaped Ground State Structure
    O. Zingsheim, M.-A. Martin-Drumel, S. Thorwirth, S. Schlemmer, C.A. Gottlieb, J. Gauss and M.C. McCarthy
    J. Phys. Chem. Lett. 8, 3776-3781 (2017)
  32. Force Probe Simulations Using a Hybrid Scheme with Virtual Sites
    K. Schäfer, M. Oestereich, J. Gauss and G. Diezemann
    J. Chem. Phys. 147, 134909 (2017)
  33. Zeeman Effect in Sulfur Monoxide: a Tool to Probe Magnetic Fields in Star Forming Regions?
    G. Cazzoli, V. Lattanzi, S. Coriani, J. Gauss, C. Codella, A.A. Ramos, J. Cernicharo and C. Puzzarini
    Astron. & Astrophys. 605, A20 (2017)
  34. Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
    F. Lipparini, T. Kirsch, A. Köhn and J. Gauss
    J. Chem. Theor. Comp. 13, 3171-3184 (2017)
  35. Benchmark Coupled-Cluster g-Tensor Calculations with Full Inclusion of the Two-Particle Spin-Orbit Contributions
    A. Perera, J. Gauss, P. Verma and J.A. Morales
    J. Chem. Phys. 146, 164104 (2017)
  36. Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules
    L. Cheng, J. Gauss, B. Ruscic, P.B. Armentrout and J.F. Stanton
    J. Chem. Theor. Comp. 13, 1044-1056 (2017)
  37. Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels
    R. Faber, S.P.A. Sauer and J. Gauss
    J. Chem. Theor. Comp. 13, 696-709 (2017)
  38. Determining Factors of the Unfolding Pathway of Peptides, Peptoids and Peptidic Foldamers
    L. Uribe, J. Gauss and G. Diezemann
    J. Phys. Chem. B 120, 10433-10441 (2016)
  39. Cost-Effective Treatment of Scalar-Relativistic Effects for Multireference Systems: a CASSCF Implementation based on the Spin-Free Dirac-Coulomb Hamiltonian
    F. Lipparini and J. Gauss
    J. Chem. Theor. Comp. 12, 4284-4295 (2016)
  40. Laboratory Measurements and Astronomical Search for the HSO Radical
    G. Cazzoli, V. Lattanzi, T. Kirsch, J. Gauss, B. Tercero, J. Cernicharo and C. Puzzarini
    Astron. & Astrophys. 591, A126-1-7 (2016)
  41. Exotic SiO2H2 Isomers: Theory and Experiment Working in Harmony
    M.C. McCarthy and J. Gauss
    J. Phys. Chem. Lett. 7, 1895-1900 (2016)
  42. Assessment of the Accuracy of Coupled Cluster Perturbation Theory for Open-Shell Systems. II. Quadruples Expansions
    J.J. Eriksen, D.A. Matthews, P. Jørgensen and J. Gauss
    J. Chem. Phys. 144, 194103-1-7 (2016)
  43. Assessment of the Accuracy of Coupled Cluster Perturbation Theory for Open-Shell Systems. I. Triples Expansions
    J.J. Eriksen, D.A. Matthews, P. Jørgensen and J. Gauss
    J. Chem. Phys. 144, 194102-1-9 (2016)
  44. Gas-Phase Spectroscopic Detection and Structural Elucidation of Carbon-Rich Group 14 Binary Clusters: Ge2C3
    S. Thorwirth, V. Lutter, A. Javadijaved, J. Gauss and T.F. Giesen
    J. Phys. Chem. A 120, 254-259 (2016)
  45. The Rotational Spectrum of 17O2 up to the THz Region
    G. Cazzoli, T. Kirsch, J. Gauss and C. Puzzarini
    J. Quant. Spectr. Rad. Tran. 168, 10-16 (2016)

2011 - 2015

  1. The Performance of Non-Iterative Coupled Cluster Quadruples Models
    J.J. Eriksen, D.A. Matthews, P. Jørgensen and J. Gauss
    J. Chem. Phys. 143, 041101-1-5 (2015)
  2. Spin-Densities within a Unitary-Group Based Spin-Adapted Open-Shell Coupled-Cluster Theory: Analytic Evaluation of Isotropic Hyperfine-Coupling Constants for the Combinatoric Open-Shell Coupled-Cluster Scheme
    D. Datta and J. Gauss
    J. Chem. Phys. 143, 011101-1-5 (2015)
  3. Spin-Orbit Couplings within the Equation-of-Motion Coupled-Cluster Framework: Theory, Implementation, and Benchmark Calculations
    E. Epifanovsky, K. Klein, S. Stopkowicz, J. Gauss and A.I. Krylov
    J. Chem. Phys. 143, 064102-1-16 (2015)
  4. Coupled-Cluster Theory for Atoms and Molecules in Strong Magnetic Fields
    S. Stopkowicz, J. Gauss, K.K. Lange, E.I. Tellgren and T. Helgaker
    J. Chem. Phys. 143, 074110-1-16 (2015)
  5. Comparative Study of the Mechanical Unfolding Pathways of α- and β-Peptides
    L. Uribe, J. Gauss and G. Diezemann
    J. Phys. Chem. B 119, 8313-8320 (2015)
  6. Relativistic Coupled-Cluster Calculations on the Harmonic Vibrational Frequencies for XeF6: Delicate Interplay between Electron-Correlation and Basis-Set Effects
    L. Cheng, J. Gauss and J.F. Stanton
    J. Chem. Phys. 142, 224309-1-8 (2015)
  7. Hyperfine Structure of the Rotational Spectrum of HDO and its Extension to the THz Region: Accurate Rest Frequencies and Spectroscopic Parameters for Astrophysical Observations
    G. Cazzoli, V. Lattanzi, J.L. Alonso, J. Gauss and C. Puzzarini
    Astrophys. J. 806, 100-1-6 (2015)
  8. Mechanical Unfolding Pathway of a Model β-Peptide Foldamer
    L. Uribe, S. Jaschonek, J. Gauss and G. Diezemann
    J. Chem. Phys. 142, 204901-1-10 (2015)
  9. The Hyperfine Structure in the Rotational Spectra of D217O and HD17O: Confirmation of the Oxygen Magnetic Shielding Scale
    C. Puzzarini, G. Cazzoli, M.E. Harding, J. Vázquez and J. Gauss
    J. Chem. Phys. 142, 124308-1-9 (2015)
  10. The Absolute Shielding Scales of Oxygen and Sulfur Revisited
    S. Komorovsky, M. Repisky, E. Malkin, K. Ruud and J. Gauss
    J. Chem. Phys. 142, 091102-1-4 (2015)
  11. On the Convergence of Perturbative Coupled Cluster Triples Expansions: Error Cancellation in the CCSD(T) Model and the Importance of Amplitude Relaxation
    J.J. Eriksen, P. Jørgensen and J. Gauss
    J. Chem. Phys. 142, 014102-1-16 (2015)
  12. The Semi-Experimental Equilibrium Structures of AlCCH and AlNC
    L.A. Mück, S. Thorwirth and J. Gauss
    J. Mol. Spectrosc. 311, 49-53 (2015)
  13. The Born-Oppenheimer Equilibrium Bond Distance of GeO from Millimeter and Submillimeter-Wave Spectra and Quantum-Chemical Calculations
    L. Bizzochi, C. Degli Esposti, L. Dore, J. Gauss and C. Puzzarini
    Mol. Phys. 113, 801-807 (2015)
  14. The Temperature Dependence of Vibronic Transitions: Linear Electron-Phonon Coupling
    C. Roos, A. Köhn, J. Gauss and G. Diezemann
    J. Chem. Phys. 141, 154110-1-16 (2014)
  15. Analytic First Derivatives for a Spin-Adapted Open-Shell Coupled Cluster Theory: Evaluation of First-Order Electrical Properties
    D. Datta and J. Gauss
    J. Chem. Phys. 141, 104102-1-12 (2014)
  16. Revised Values for the Nuclear Quadrupole Moments of 33S and 35S
    S. Stopkowicz and J. Gauss
    Phys. Rev. A 90, 022507-1-6 (2014)
  17. Synthesis, Microwave Spectrum, Quantum Chemical Calculations and Conformational Composition of a Novel Primary Phosphine, Cyclopropylethynylphosphine, (C3H5C=CPH2)
    H. Møllendal, S. Samdal, J. Gauss and J.-C. Guillemin
    J. Phys. Chem. A 118, 9419-9428 (2014)
  18. Perturbative Treatment of Spin-Orbit Coupling within Spin-Free Exact Two-Component Theory
    L. Cheng and J. Gauss
    J. Chem. Phys. 141, 164107-1-11 (2014)
  19. Equation-of-Motion Coupled Cluster Perturbation Theory Revisited
    J.J. Eriksen, P. Jørgensen, J. Olsen and J. Gauss
    J. Chem. Phys. 140, 174116-1-8 (2014)
  20. Rare Isotopic Species of Hydrogen Sulfide: the Rotational Spectrum of H236S
    C. Puzzarini, G. Cazzoli and J. Gauss
    Astron. & Astrophys. 566, A52-1-7 (2014)
  21. A Lagrangian Framework for Deriving Triples and Quadruples Corrections to the Coupled Cluster Singles and Doubles Energy
    J.J. Eriksen, K. Kristensen, T. Kjærgaard, P. Jørgensen and J. Gauss
    J. Chem. Phys. 140, 064108-1-11 (2014)
  22. Spectroscopic Detection and Structure of Hydroxidooxidosulfur (HOSO) Radical, an Important Intermediate in the Chemistry of Sulfur-Bearing Compounds
    M.C. McCarthy, V. Lattanzi, O. Martinez Jr., J. Gauss and S. Thorwirth
    J. Phys. Chem. Lett. 4, 4074-4079 (2013)
  23. 33S Hyperfine Interactions in H2S and SO2 and Revision of the Sulfur Nuclear Magnetic Shielding Scale
    T. Helgaker, J. Gauss, C. Puzzarini and G. Cazzoli
    J. Chem. Phys. 139, 244308-1-10 (2013)
  24. Spin-Free Dirac-Coulomb Calculations Augmented with a Perturbative Treatment of Spin-Orbit Effects at the Hartree-Fock Level
    L. Cheng, S. Stopkowicz and J. Gauss
    J. Chem. Phys. 139, 214114-1-11 (2013)
  25. Analytic Evaluation of the Dipole Hessian Matrix in Coupled-Cluster Theory
    T.-C. Jagau, J. Gauss and K. Ruud
    J. Chem. Phys. 139, 154106-1-8 (2013)
  26. Treatment of Scalar-Relativistic Effects on Nuclear Magnetic Shieldings Using a Spin-Free Exact-Two-Component Approach
    L. Cheng, J. Gauss and J.F. Stanton
    J. Chem. Phys. 139, 054105-1-11 (2013)
  27. Non-Antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Theories
    D. Datta and J. Gauss
    J. Chem. Theor. Comp. 9, 2639-2653 (2013)
  28. The Bromine Nuclear Quadrupole Moment Revisited
    S. Stopkowicz, L. Cheng, M.E. Harding, C. Puzzarini and J. Gauss
    Mol. Phys. 111, 1382-1389 (2013)
  29. Quantum-Chemical Determination of Born-Oppenheimer Breakdown Parameters for Rotational Constants: the Open-Shell Species CN, CO+, and BO
    C. Puzzarini and J. Gauss
    Mol. Phys. 111, 2204-2210 (2013)
  30. A Re-Visitation of Non-Orthogonal Spin-Adaptation in Coupled Cluster Theory
    D.A. Matthews, J. Gauss and J.F. Stanton
    J. Chem. Theor. Comp. 9, 2567-2572 (2013)
  31. Benchmarking Density-Functional-Theory Calculations of NMR Shielding Constants and Spin-Rotation Constants Using Accurate Coupled-Cluster Calculations
    A.M. Teale, O.B. Lutnæs, T. Helgaker, D.J. Tozer and J. Gauss
    J. Chem. Phys. 138, 024111-1-21 (2013)
  32. The Route to High Accuracy in Ab Initio Calculations of Cu Quadrupole-Coupling Constants
    L. Cheng, S. Stopkowicz, J.F. Stanton and J. Gauss
    J. Chem. Phys. 137, 224302-1-8 (2012)
  33. The Rotational Spectra of HD17O and D217O: Experiment and Quantum-Chemical Calculations
    C. Puzzarini, G. Cazzoli and J. Gauss
    J. Chem. Phys. 137, 154311-1-9 (2012)
  34. The Hyperfine Structure in the Rotational Spectrum of CF+
    V. Guzmán, E. Roueff, J. Gauss, J. Pety, P. Gratier, J.R. Goicoechea, M. Gerin and D. Teyssier
    Astron. & Astrophys. 548, A94-1-2 (2012)
  35. Rotational Spectra of Rare Isotopic Species of Fluoroiodomethane: Determination of the Equilibrium Structure from Rotational Spectroscopy and Quantum-Chemical Calculations
    C. Puzzarini, G. Cazzoli, J.C. López, J.L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng and J. Gauss
    J. Chem. Phys. 137, 024310-1-11 (2012)
  36. A Sequential Transformation Approach to the Internally Contracted Multireference Coupled Cluster Method
    F.A. Evangelista, M. Hanauer, A. Köhn and J. Gauss
    J. Chem. Phys. 136, 204108-1-11 (2012)
  37. Rotational Spectrum of Silyl Chloride: Hyperfine Structure and Equilibrium Geometry
    G. Cazzoli, C. Puzzarini and J. Gauss
    Mol. Phys. 110, 2359-2369 (2012)
  38. Linear Response Theory for Mukherjee's Multireference Coupled-Cluster Method: Excitation Energies
    T.-C. Jagau and J. Gauss
    J. Chem. Phys. 137, 044116-1-16 (2012)
  39. Linear Response Theory for Mukherjee's Multireference Coupled-Cluster Method: Static and Dynamic Polarizabilities
    T.-C. Jagau and J. Gauss
    J. Chem. Phys. 137, 044115-1-15 (2012)
  40. Spin-Orbit Splittings via Mukherjee's Multireference Coupled-Cluster Theory: A Measure for the Coupling Contribution
    L.A. Mück and J. Gauss
    J. Chem. Phys. 136, 111103-1-4 (2012)
  41. First Characterization of Cyclic SiS2 - a New Perspective on the Walsh Rules
    L.A. Mück, V. Lattanzi, S. Thorwirth, M.C. McCarthy and J. Gauss
    Angew. Chem. Int. Ed. Engl. 51, 3695-3968 (2012)
  42. On the Approximation of the Similarity-Transformed Hamiltonian in Coupled Cluster Theory
    F.A. Evangelista and J. Gauss
    Chem. Phys. 401, 27-35 (2012)
  43. Ground and Excited State Geometries via Mukherjee's Multireference Coupled-Cluster Method
    T.-C. Jagau and J. Gauss
    Chem. Phys. 401, 73-87 (2012)
  44. Analytic Second Derivatives for the Spin-Free Exact Two-Component Theory
    L. Cheng and J. Gauss
    J. Chem. Phys. 135, 244104-1-8 (2011)
  45. Direct Perturbation Theory in Terms of Energy Derivatives: Scalar-Relativistic Treatment up to Sixth-Order
    W. Schwalbach, S. Stopkowicz, L. Cheng and J. Gauss
    J. Chem. Phys. 135, 1941114-1-14 (2011)
  46. Precise Laboratory Measurements for trans-DCOOH and trans-HCOOD for Astrophysical Observations
    G. Cazzoli, C. Puzzarini, S. Stopkowicz and J. Gauss
    Astrophys. J. Suppl. 196, 10-1-7 (2011)
  47. Analytic Energy Gradients for the Spin-Free Exact Two-Component Theory Using an Exact Block- Diagonalization for the One-Electron Dirac Hamiltonian
    L. Cheng and J. Gauss
    J. Chem. Phys. 135, 084114-1-7 (2011)
  48. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure
    S. Thorwirth, L.A. Mück, J. Gauss, F. Tammassia, V. Lattanzi and M.C. McCarthy
    J. Phys. Chem. Lett. 2, 1228-1231 (2011)
  49. Fourier-Transform Microwave and Millimeter-Wave Spectroscopic Investigation of CH2FI Guided by Quantum-Chemical Calculations
    C. Puzzarini, G. Cazzoli, J. C. López, J.L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng and J. Gauss
    J. Chem. Phys. 134, 174312-1-9 (2011)
  50. Towards Highly Accurate ab initio Thermochemistry of Larger Systems: Benzene
    M.E. Harding, J. Vázquez, J. Gauss, J.F. Stanton and M. Kállay
    J. Chem. Phys. 135, 044513-1-10 (2011)
  51. Fourth-Order Relativistic Corrections to Electrical Properties Using Direct Perturbation Theory
    S. Stopkowicz and J. Gauss
    J. Chem. Phys. 134, 204106-1-9 (2011)
  52. Analytical Evaluation of First-Order Electrical Properties Based on the Spin-Free Dirac-Coulomb Hamiltonian
    L. Cheng and J. Gauss
    J. Chem. Phys. 134, 244112-1-11 (2011)
  53. Tunable Reversibility in Hydrogen-Bond Network Dynamics: Molecular Dynamics Simulations of Calix[4]arene Catenanes
    T. Schlesier, T. Metzroth, A. Janshoff, J. Gauss and G. Diezemann
    J. Phys. Chem. B. 115, 6445-6454 (2011)
  54. Quantitative Vibronic Coupling Calculations. The Formyloxyl Radical
    K. Klein, E. Garand, T. Ichino, D.M. Neumark, J. Gauss and J.F. Stanton
    Theoret. Chem. Acc. 129, 527-543 (2011)
  55. Microwave, High-Resolution Infrared, and Quantum-Chemical Investigations of CHBrF2: the Ground and v4 =1 States
    G. Cazzoli, L. Cludi, C. Puzzarini, P. Stoppa, A. Pietropolli Charmet, N. Tasinato, A. Baldacci, A. Baldan, S. Giorgianni, S. Stopkowicz and J. Gauss
    J. Phys. Chem. A 115, 453-459 (2011)
  56. Quantum Chemical Assessment of the Binding Energy of CuO+
    E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach and M.C. Holthausen
    J. Chem. Phys. 134, 064304-1-13 (2011)
  57. Why Benchmark-Quality Computations are Needed to Reproduce 1-Adamantyl Cation NMR Chemical Shifts Accurately
    M.E. Harding, J. Gauss and P. v. R. Schleyer
    J. Phys. Chem. A 115, 2340-2344 (2011)
  58. An Orbital-Invariant Internally-Contracted Multireference Coupled Cluster Approach
    F.A. Evangelista and J. Gauss
    J. Chem. Phys. 134, 114102-1-15 (2011)
  59. The Rotational Spectrum of trans-DCOOD: Lamb-Dip Measurements, THz Spectroscopy and Quantum-Chemical Calculations
    G. Cazzoli, C. Puzzarini, S. Stopkowicz and J. Gauss
    Chem. Phys. Letters 502, 42-47 (2011)
  60. Rotational Spectra and Equilibrium Structures of H2SiS and Si2S
    M.C. McCarthy, C.A. Gottlieb, P. Thaddeus, S. Thorwirth and J. Gauss
    J. Chem. Phys. 134, 034306-1-10 (2011)
  61. Vibrational Energy Levels via Finite-Basis Calculations using a Quasi-Analytic Form of the Kinetic Energy
    J. Vázquez, M.E. Harding, J.F. Stanton and J. Gauss
    J. Comp. Theor. Chem. 7, 1428-1442 (2011)
  62. Direct Perturbation Theory in Terms of Energy Derivatives: Fourth-Order Relativistic Corrections a the Hartree-Fock Level
    S. Stopkowicz and J. Gauss
    J. Chem. Phys. 134, 064114-1-15 (2011)
  63. Unravelling the Fine Structure of Stacked Bipyridine Diamine-derived C3-Discotics as Determined by X-Ray Diffraction, Quantum-Chemical Calculations, Fast-MAS NMR- and CD-Spectroscopy
    T. Metzroth, A. Hoffmann, R. Martin-Rapun, M.M.J. Smulders, K. Pieterse, A.R.A. Palmans, J.A.J.M. Vekemans, E.W. Meijer, H.W. Spiess and J. Gauss
    Chem. Science 2, 69-76 (2011)

2006 - 2010

  1. The Magnetic Hyperfine Structure in the Rotational Spectrum of H2CNH
    L. Dore, L. Bizzocchi, C. Degli Esposti and J. Gauss
    J. Mol. Spectrosc. 236, 44-50 (2010)
  2. First-Principles Calculation of Electron Spin-Rotation Tensors
    G. Tarczay, P.G. Szalay and J. Gauss
    J. Phys. Chem. A 114, 9246-9252 (2010)
  3. A Worrisome Failure of the CC2 Coupled Cluster Method when Applied to Ozone
    M. Pabst, A. Köhn, J. Gauss and J.F. Stanton
    Chem. Phys. Letters 495, 135-140 (2010)
  4. Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
    E. Prochnow, M.E. Harding and J. Gauss
    J. Chem. Theor. Comp. 6, 2339-2347 (2010)
  5. The Hyperfine Structure in the Rotational Spectra of trans-Formic Acid: Lamb-Dip Measurements and Quantum-Chemical Calculations
    G. Cazzoli, C. Puzzarini, S. Stopkowicz and J. Gauss
    Astron. & Astrophys. 520, A64-1-6 (2010)
  6. Insights into the Orbital Invariance Problem in State-Specific Multireference Coupled Cluster Theory
    F.A. Evangelista and J. Gauss
    J. Chem. Phys. 133, 044101-1-5 (2010)
  7. Bonding in the Heavy Analog of Hydrogen Cyanide: the Curious Case of Bridged HPSi
    V. Lattanzi, S. Thorwirth, D.T. Halfen, L.A. Mück, L.M. Ziurys, P. Thaddeus, J. Gauss and M.C. McCarthy
    Angew. Chem. 49, 5661-5664 (2010)
  8. Rotational Spectra of Isotopic Species of Silyl Fluoride. Part II: Theoretical and Semi-Experimental Equilibrium Structure
    C. Puzzarini, G. Cazzoli and J. Gauss
    J. Mol. Spectrosc. 262, 3-41 (2010)
  9. The Hyperfine Structure in the Rotational Spectra of D2O: Lamb-Dip Measurements and Quantum-Chemical Calculations
    G. Cazzoli, L. Dore, C. Puzzarini and J. Gauss
    Mol. Phys. 103, 2335-2342 (2010)
  10. Analytic Gradients for Mukherjee's Multireference Coupled-Cluster Method Using Two-Configurational Self-Consistent-Field Orbitals
    T.-C. Jagau, E. Prochnow, F.A. Evangelista and J. Gauss
    J. Chem. Phys. 132, 144110-1-9 (2010)
  11. Perturbative Triples Corrections in State-Specific Multireference Coupled Cluster Theory
    F.A. Evangelista, E. Prochnow, J. Gauss and H.F. Schaefer III
    J. Chem. Phys. 132, 074107-1-17 (2010)
  12. Rotational Spectra of Isotopic Species of Silyl Fluoride. Part I: Hyperfine Structure by Means of Lamb-Dip Measurements and Quantum-Chemical Calculations
    G. Cazzoli, C. Puzzarini and J. Gauss
    J. Mol. Spectrosc. 259, 93-99 (2010)
  13. Quantum-Chemical Calculation of Born-Oppenheimer Breakdown Parameters to Rotational Constants
    J. Gauss and C. Puzzarini
    Mol. Phys. 103, 269-277 (2010)
  14. Rotational Spectra of CF+ and 13CF+: Accurate Rest Frequencies and Spectroscopic Parameters
    G. Cazzoli, L. Cludi, C. Puzzarini and J. Gauss
    Astron. & Astrophys. 509, A1-1-5 (2010)
  15. A New Experimental Absolute Nuclear Magnetic Shielding Scale for Oxygen Based on the Rotational Hyperfine Structure of H217O
    C. Puzzarini, G. Cazzoli, M.E. Harding, J. Vázquez and J. Gauss
    J. Chem. Phys. 131, 234304-1-11 (2009)
  16. Analytic Second Derivatives in Closed-Shell Coupled-Cluster Theory with Spin-Orbit Coupling
    F. Wang and J. Gauss
    J. Chem. Phys. 131, 164113-1-9 (2009)
  17. The Dissociation Energy of the HOOO Radical
    M.E. Varner, M.E. Harding, J. Vázquez, J. Gauss and J.F. Stanton
    J. Phys. Chem. A 113, 11238-11241 (2009)
  18. Hyperfine Structure in the J=1-0 Transitions of DCO+, DNC, and HN13C: Astronomical Observations and Quantum-Chemical Calculations
    F.F.S. van der Tak, H.S.P. Müller, M.E. Harding and J. Gauss
    Astron. & Astrophys. 507, 347-354 (2009)
  19. Analytic Gradients for the State-Specific Multireference Coupled Cluster Singles and Doubles Model
    E. Prochnow, F.A. Evangelista, H.F. Schaefer III, W.D. Allen and J. Gauss
    J. Chem. Phys. 131, 064109-1-12 (2009)
  20. Benchmarking Density-Functional-Theory Calculations of Rotational g Tensors and Magnetizabilities using Accurate Coupled-Cluster Calculations
    O.B. Lutnæs, A.M. Teale, T. Helgaker, D.J. Tozer, K. Ruud and J. Gauss
    J. Chem. Phys. 131, 144104-1-16 (2009)
  21. The Rotational Gas-Phase Spectrum of trans- and cis-HSSOH at 100 GHz
    M. Koerber, O. Baum, U. Hahn, J. Gauss, T.F. Giesen and S. Schlemmer
    J. Mol. Spectr. 257, 34-39 (2009)
  22. High-Accuracy Extrapolated Ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2Carbenes
    J. Vázquez, M.E. Harding, J. Gauss and J.F. Stanton
    J. Phys. Chem. A 113, 12447-12453 (2009)
  23. Calculation of Electronic g-Tensors using Coupled-Cluster Theory
    J. Gauss, M. Kállay and F. Neese
    J. Phys. Chem. A 113, 11541-11549 (2009)
  24. The Hyperfine Structure in the Rotational Spectrum of Water: Lamb-Dip Technique and Quantum-Chemical Calculations
    G. Cazzoli, C. Puzzarini, M.E. Harding and J. Gauss
    Chem Phys. Letters 473, 21-25 (2009)
  25. Quasidiabatic States Described by Coupled-Cluster Theory
    T. Ichino, J. Gauss and J.F. Stanton
    J. Chem. Phys. 130, 174105-1-16 (2009)
  26. Characterization of cis- and trans-HSSOH via Rotational Spectroscopy and Quantum-Chemical Calculations
    M. Koerber, O. Baum, T.F. Giesen, S. Schlemmer, J. Hahn and J. Gauss
    Inorg. Chem. 48, 2269-2272 (2009)
  27. Orbital Instabilities and Spin-Symmetry Breaking in Coupled-Cluster Calculations of Indirect Nuclear Spin-Spin Coupling Constants
    A.A. Auer and J. Gauss
    Chem. Phys. 356, 7-13 (2009)
  28. Mechanically Locked Nanocapsules under Force Allow Reversible Hydrogen Bond Breakage
    M. Janke, Y. Rudzevich, O. Malokanova, T. Metzroth, I. Mey, G. Diezemann, P.E. Marszalek, J. Gauss, V. Böhmer and A. Janshoff
    Nature Nanotechnoloy 4, 225-229 (2009)
  29. Perturbative Treatment of Spin-Orbit Splittings using the Equation-of-Motion Ionization-Potential Coupled-Cluster Ansatz
    K. Klein and J. Gauss
    J. Chem. Phys. 129, 194106-1-6 (2008)
  30. Analytic Gradients in Closed-Shell Coupled-Cluster Theory with Spin-Orbit Coupling
    F. Wang and J. Gauss
    J. Chem. Phys. 129, 174110-1-8 (2008)
  31. Relativistic Corrections to Electrical First-Order Properties using Direct Perturbation Theory
    S. Stopkowicz and J. Gauss
    J. Chem. Phys. 129, 164119-1-9 (2008)
  32. Approximate Treatment of Higher Excitations in Coupled-Cluster Theory. II. Extension to General Single Reference Functions and Improved Approaches for the Canonical Hartree-Fock Case
    M. Kállay and J. Gauss
    J. Chem. Phys. 129, 144101-1-9 (2008)
  33. Rotational Spectrum and Equilibrium Structure of Silanethione, H2Si=S
    S. Thorwirth, J. Gauss, M.C. McCarthy, F. Shindo and P. Thaddeus
    J. Chem. Soc., Chem. Commun. 5292-5294 (2008)
  34. Coupled-Cluster Theory with Spin-Orbit Coupling
    F. Wang, J. Gauss and C. van Wüllen
    J. Chem. Phys. 129, 064113-1-7 (2008)
  35. Quantitative Prediction of Gas-Phase 19F Nuclear Magnetic Shielding Constants
    M.E. Harding, M. Lenhart, A.A. Auer and J. Gauss
    J. Chem. Phys. 128, 244111-1-10 (2008)
  36. The Empirical Equilibrium Structure of Diacetylene
    S. Thorwirth, M.E. Harding, D. Muders and J. Gauss
    J. Mol. Spectr. 251, 220-223 (2008)
  37. The Accuracy of Rotational Constants Predicted by High-Level Quantum-Chemical Calculations. I. Molecules Containing First-Row Atoms
    C. Puzzarini, M. Heckert and J. Gauss
    J. Chem. Phys. 128, 194108-1-9 (2008)
  38. The Hyperfine Structure in the Rotational Spectra of Bromofluoromethane: Lamb-Dip Technique and Quantum-Chemical Calculations
    G. Cazzoli, C. Puzzarini, S. Stopkowicz and J. Gauss
    Mol. Phys. 106, 1181-1192 (2008)
  39. On the Geometry of the HO3 Radical
    M.E. Varner, M.E. Harding, J. Gauss and J.F. Stanton
    Chem. Phys. 346, 53-55 (2008)
  40. Rotational Spectroscopy and Hyperfine Structure of Isotopic Species of Deuterated Cyanoacetylene, DC3N
    H. Spahn, H.S.P. Müller, T.F. Giesen, J.-U. Grabow, M.E. Harding, J. Gauss and S. Schlemmer
    Chem. Phys. 346, 132-138 (2008)
  41. Triple Excitations in State-Specific Multireference Coupled Cluster Theory. Application of Mk-MRCCSDT and Mk-MRCCSDT-n Methods to Model Systems
    F.A. Evangelista, A.C. Simmonett, W.D. Allen, H.F. Schaefer III and J. Gauss
    J. Chem. Phys. 128, 124104-1-13 (2008)
  42. Electronic Excitation Energy Transfer in Bichromophoric Assemblies
    B. Fückel, A. Köhn, M.E. Harding, G. Diezemann, G. Hinze, T. Basché and J. Gauss
    J. Chem. Phys. 128, 074505-1-13 (2008)
  43. HEAT: High Accuracy Extrapolated Ab initio Thermochemistry. III. Additional Improvements and Overview
    M.E. Harding, J. Vázquez, B. Ruscic, A.K. Wilson, J. Gauss and J.F. Stanton
    J. Chem. Phys. 128, 114111-1-15 (2008)
  44. The Barrier Height of the F+H2 Reaction Revisited. Coupled-Cluster Singles, Doubles, Triples, Quadruples and Multireference Configuration-Interaction Benchmark Calculations
    H.-J. Werner, M. Kállay and J. Gauss
    J. Chem. Phys. 128, 034305-1-8 (2008)
  45. Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
    M.E. Harding, T. Metzroth, J. Gauss and A.A. Auer
    J. Chem. Theor. Comp. 4, 64-74 (2008)
  46. A Quantum-Chemical Investigation of the Geometry and NMR Chemical Shifts of Bilirubin
    T. Metzroth, M. Lenhart and J. Gauss
    Appl. Magn. Res. 33, 457-467 (2008)
  47. High Accuracy Extrapolated Ab initio Thermochemistry of Vinylchloride
    M.E. Harding, J. Gauss, K. Pflüger and H.-J. Werner
    J. Phys. Chem. A 111, 13623-13628 (2007)
  48. Rotational Spectra of Rare Isotopic Species of Bromofluoromethane: Determination of the Equilibrium Structure from Ab initio Calculations and Microwave Spectroscopy
    C. Puzzarini, G. Cazzoli, A. Baldacci, A. Baldan, C. Michauk and J. Gauss
    J. Chem. Phys. 127, 164302-1-10 (2007)
  49. Calculation of Frequency-Dependent Hyperpolarizabilities using General Coupled-Cluster Models
    D.P. O`Neill, M. Kállay and J. Gauss
    J. Chem. Phys. 127, 134109-1-8 (2007)
  50. Analytic Evaluation of Raman Intensities in Coupled-Cluster Theory
    D.P. O`Neill, M. Kállay and J. Gauss
    Mol. Phys. 105, 2447-2453 (2007)
  51. Gauge-Origin Independent Calculation of Magnetizabilities and Rotational g Tensors at the Coupled-Cluster Level
    J. Gauss, K. Ruud and M. Kállay
    J. Chem. Phys. 127, 074101-1-13 (2007)
  52. Pertubative Treatment of Scalar-Relativistic Effects in Coupled-Cluster Calculations of Equilibrium Geometries and Harmonic Vibrational Frequencies Using Analytic Second-Derivative Techniques
    C. Michauk and J. Gauss
    J. Chem. Phys. 127, 044106-1-8 (2007)
  53. Pertubative Treatment of the Electron-Correlation to the Diagonal Born-Oppenheimer Correction
    A. Tajti, P.G. Szalay and J. Gauss
    J. Chem. Phys. 127, 014102-1-8 (2007)
  54. Helical Packing of Discotic Hexa-Phenyl Hexa-Peri-Hexabenzocoronenes: Theory and Experiment
    W. Pisula, M.D. Watson, Z. Tomovic, K. Müllen, J. Kussmann, C. Ochsenfeld, T. Metzroth and J. Gauss
    J. Phys. Chem. B 111, 7481-7487 (2007)
  55. Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies
    D.P. Tew, W. Klopper, M. Heckert and J.Gauss
    J. Phys. Chem. A 111, 11242-11248 (2007)
  56. Analytic Calculation of the Diagonal Born-Oppenheimer Correction within Configuration-Interaction and Coupled-Cluster Theory
    J. Gauss, A. Tajti, M. Kállay, J.F. Stanton and P.G. Szalay
    J. Chem. Phys. 125, 144111-1-10 (2006)
  57. Flexibility of Phenylene Oligomers Revealed by Single Molecule Spectroscopy
    B. Fückel, G. Hinze, G. Diezemann, F. Nolde, K. Müllen, J. Gauss and T. Basché
    J. Chem. Phys. 125, 144903-1-7 (2006)
  58. Rotational Spectra of 1-Chloro-2-Fluoroethylene. II. Equilibrium Structures of the Cis and Trans Form
    C. Puzzarini, G. Cazzoli, A. Gambi and J. Gauss
    J. Chem. Phys. 125, 054307-1-8 (2006)
  59. Rotational Spectra of 1-Chloro-2-Fluoroethylene. I. Main Isotopologues and Deuterated Species of the Trans Form
    G. Cazzoli, C. Puzzarini, A. Gambi and J. Gauss
    J. Chem. Phys. 125, 054313-1-8 (2006)
  60. Basis-Set Extrapolation Techniques for the Highly Accurate Calculations of Molecular Equilibrium Geometries using Coupled Cluster Theory
    M. Heckert, M. Kállay, D.P. Tew, W. Klopper and J. Gauss
    J. Chem. Phys. 125, 044108-1-10 (2006)
  61. Calculation of Frequency-Dependent Polarizablities using General Coupled-Cluster Models
    M. Kállay and J. Gauss
    J. Mol. Struct. (THEOCHEM) 768, 71-77 (2006)
  62. HEAT: High Accuracy Extrapolated Ab initio Thermochemistry. II. Minor Improvements to the Protocol and a Vital Simplification
    Y.J. Bomble, J. Vázquez, M. Kállay, C. Michauk, P.G. Szalay, A.G. Császár, J. Gauss and J.F. Stanton
    J. Chem. Phys. 125, 064108-1-8 (2006)
  63. Gas-Phase Detection of HSOD and empirical equilibrium structure of oxadisulfane
    O. Baum, S. Esser, N. Gierse, S. Brünken, F. Lewen, J. Hahn, J. Gauss, S. Schlemmer and T.F. Giesen
    J. Mol. Struct. 795, 256-262 (2006)
  64. Towards a Spin-Adapted Coupled-Cluster Theory for High-Spin Open-Shell States
    M. Heckert, O. Heun, J. Gauss and P.G. Szalay
    J. Chem. Phys. 124, 124105-1-11 (2006)
  65. The Nuclear Spin-Rotation Constants of HCY, HSiY, and SiY2 (Y=F, CI): An Ab initio Study
    A. Rizzo C. Puzzarini, S. Coriani and J. Gauss
    J. Chem. Phys. 124, 064302-1-10 (2006)
  66. Thermochemical Properties of Small Open-Shell Systems: Experimental and High-Level Ab initio Results for NH2 and NH2+
    S. Willitsch, F. Merkt, M. Kállay and J. Gauss
    Mol. Phys. 104, 1457-1461 (2006)
  67. Low Pressure Pyrolysis of t-Bu2SO Revised: Synthesis and Infrared Detection of HSOH
    H. Beckers, S. Esser, T. Metzroth, M. Behnke, H. Willner, J. Gauss and J. Hahn
    Chem. - Eur. J. 12, 832-844 (2006)

2001 - 2005

  1. Approximate Treatment of Higher Excitations in Coupled-Cluster Theory
    M. Kállay and J. Gauss
    J. Chem. Phys. 123, 214105-1-13 (2005)
  2. The Accuracy of Ab initio Molecular Geometries for Systems Containing Second-Row Atoms
    S. Coriani, D. Marchesan, J. Gauss, C. Hättig, P. Jørgensen and T. Helgaker
    J. Chem. Phys. 123, 184107-1-12 (2005)
  3. Coupled-Cluster Methods including Non-Iterative Corrections for Quadruple Excitations
    Y. Bomble, J.F. Stanton, M. Kállay and J. Gauss
    J. Chem. Phys. 123, 054101-1-8 (2005)
  4. Critical Analysis of the Spin-Rotation Constants of CF2 and CCl2: a Theoretical Investigation
    C. Puzzarini, S. Coriani, A. Rizzo and J. Gauss
    Chem. Phys. Letters 409, 118-123 (2005)
  5. Magnetically Induced Current Densities in Al42- and Al44- Species Studied at the Coupled Cluster Level
    Y.C. Lin, J. Jusélius, D. Sundholm and J. Gauss
    J. Chem. Phys. 122, 214308-1-9 (2005)
  6. The Rare Isotopomers of HCN: HC15N and DC15N. Rotational Spectrum and Resolved Nuclear Hyperfine Structures due to 15N and D
    G. Cazzoli, C. Puzzarini and J. Gauss
    Astrophys. J. Suppl. 159, 181-188 (2005)
  7. Equation-of-Motion Coupled-Cluster Methods for Ionized States with an Approximate Treatment of Triple Excitations
    Y. Bomble, J.C. Saeh, J.F. Stanton, P.G. Szalay, M. Kállay and J. Gauss
    J. Chem. Phys. 122, 154107-1-7 (2005)
  8. Molecular Equilibrium Geometries based on Coupled-Cluster Calculations involving Quadruple Excitations
    M. Heckert, M. Kállay and J. Gauss
    Mol. Phys. 103, 2109-2115 (2005)
  9. Determining the Geometry of Multiple Hydrogen-Bonds in Solids to Picometer Accuracy by Quantum-Chemical Calculations and High-Resolution 1H and 15N Fast-MAS NMR Spectroscopy
    M. Schulz-Dobrig, T. Metzroth, H.W. Spiess, J. Gauss and I. Schnell
    Chem. Phys. Chem. 6, 315-327 (2005)
  10. A Comparison of Density-Functional-Theory and Coupled-Cluster Frequency-Dependent Polarizabilities and Hyperpolarizabilities
    P. Salek, O. Vahtras, T. Helgaker, H. Ågren, D. Jonsson and J. Gauss
    Mol. Phys. 103, 439-450 (2005)
  11. HEAT: High Accuracy Extrapolated Ab initio Thermochemistry
    A. Tajti, P.G. Szalay, A. G. Császár, M. Kállay, J. Gauss, E.F. Valeev, B.A. Flowers, J. Vazquez and J.F. Stanton
    J. Chem. Phys. 121, 11599-11513 (2004)
  12. The Cotton-Mouton Effect of Neon and Argon Revisited: A Benchmark Study using Highly Correlated Coupled-Cluster Wave Functions
    A. Rizzo, M. Kállay, J. Gauss, F. Pawlowski, P. Jørgensen and C. Hättig
    J. Chem. Phys. 121, 9461-9463 (2004)
  13. Calculation of Excited-State Properties using General Coupled-Cluster and Configuration-Interaction Models
    M. Kállay and J. Gauss
    J. Chem. Phys. 121, 9257-9269 (2004)
  14. State-of-the-Art Density Matrix Renormalization Group and Coupled-Cluster Theory Studies of the Nitrogen Binding Curve
    G.K.-L. Chan, M. Kállay and J. Gauss
    J. Chem. Phys. 121, 6110-6116 (2004)
  15. Controlled Self-Assembly of Hexa-peri-Hexabenzoroconenes in Solution
    J. Wu, A. Fechtenkötter, J. Gauss, M.D. Watson, M. Kastler, C. Fechtenkötter, M. Wagner and K. Müllen
    J. Am. Chem. Soc. 126, 11311-11321 (2004)
  16. On the Vertical Excitation Energy of Cyclopentadiene
    Y.J. Bomble, K.W. Sattelmeyer, J.F. Stanton and J. Gauss
    J. Chem. Phys. 121, 5236-5240 (2004)
  17. Calculation of Current Densities Using Gauge-Including Atomic Orbitals
    J. Jusélius, D. Sundholm and J. Gauss
    J. Chem. Phys. 121, 3952-3963 (2004)
  18. Analytic Second Derivatives for General Coupled-Cluster and Configuration-Interaction Models
    M. Kállay and J. Gauss
    J. Chem. Phys. 120, 6841-6848 (2004)
  19. W3 Theory: Robust Computational Thermochemistry in the kJ/mol Accuracy Range
    A.D. Boese, M. Oren, O. Atasoylu, J.M.L. Martin, M. Kállay and J. Gauss
    J. Chem. Phys. 120, 4129-4141 (2004)
  20. Benchmark Thermochemistry of the Hydroperoxyl Radical
    B.A. Flowers, P.G. Szalay, J.F. Stanton, M. Kállay, J. Gauss and A.G. Császár
    J. Phys. Chem. A 108, 3195-3199 (2004)
  21. Equilibrium Geometry of the Ethynyl (CCH) Radical
    P.G. Szalay, L.S. Thøgersen, J. Olsen, M. Kállay and J. Gauss
    J. Phys. Chem. A 108, 3030-3034 (2004)
  22. The Equilibrium Structure of trans-Glyoxal from Experimental Rotational Constants and Calculated Vibration-Rotation Interaction Constants
    R. Wugt Larsen, F. Pawlowski, F. Hegelund, P. Jørgensen, J. Gauss and B. Nelander
    Phys. Chem. Chem. Phys. 5, 5031-5037 (2003)
  23. Analytic First Derivatives for General Coupled-Cluster and Configuration-Interaction Model
    M. Kállay, J. Gauss and P.G. Szalay
    J. Chem. Phys. 119, 2991-3004 (2003)
  24. Gas-Phase Detection of Discharge-Generated DSOD
    M. Behnke, J. Suhr, S. Thorwirth, F. Lewen, H. Lichau, J. Hahn, J. Gauss, K.M.T. Yamada and G. Winnewisser
    J. Mol. Spectr. 221, 121-126 (2003)
  25. 17O NMR Chemical Shifts of Polyoxides in Gas Phase and in Solution
    A. Wu, D. Cremer and J. Gauss
    J. Phys. Chem. A 107, 8737-8745 (2003)
  26. Quantitative Prediction of Gas-Phase 13C Nuclear Magnetic Shielding Constants
    A.A. Auer, J. Gauss and J.F. Stanton
    J. Chem. Phys. 118, 10407-10417 (2003)
  27. Gas-Phase Detection of HSOH: Synthesis by Flash-Vacuum Pyrolysis of Di-t-Butyl Sulfoxide and Rotational-Torsional Spectrum
    G. Winnewisser, F. Lewen, S. Thorwirth, M. Behnke, J. Hahn, J. Gauss and E. Herbst
    Chem. - Eur. J. 9, 5501-5510 (2003)
  28. On the Electric-Field-Gradient-Induced Birefringence and Electric Quadrupole Moment of CO, NO, and OCS
    S. Coriani, A. Halkier, D. Jonsson, J. Gauss, A. Rizzo and O. Christiansen
    J. Chem. Phys. 118, 7329-7339 (2003)
  29. NMR Spectroscopic and Quantum Chemical Characterization of the E- and Z-Isomers of the Penta-1,3-Dienyl-2-Cation
    H.-U. Siehl, T. Müller and J. Gauss
    J. Phys. Org. Chem. 16, 577-581 (2003)
  30. Full Configuration-Interaction and Coupled-Cluster Calculations of the Indirect Spin-Spin Coupling Constant of BH
    A.A. Auer, J. Gauss and M. Pecul
    Chem. Phys. Letters 368, 172-176 (2003)
  31. Spin-Restricted Coupled-Cluster Theory with Triple Excitations
    I. Berente, P.G. Szalay and J. Gauss
    J. Chem. Phys. 117, 7872-7881 (2002)
  32. Analytic Second Derivatives for the Full Coupled-Cluster Singles, Doubles, and Triples Model: Nuclear Magnetic Shielding Constants for BH, HF, CO, N2, N2O, and O3
    J. Gauss
    J. Chem. Phys. 116, 4773-4776 (2002)
  33. Radiative Singlet-Triplet Transition Properties from Coupled-Cluster Response Theory: The Importance of the Transition for the Photodissociation of Water at 193 nm
    O. Christiansen and J. Gauss
    J. Chem. Phys. 116, 6674-6686 (2002)
  34. Molecular Equilibrium Structures from Experimental Rotational Constants and Calculated Vibration-Rotation Interaction Constants
    F. Pawlowski, P. Jørgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K.L. Bak and J.F. Stanton
    J. Chem. Phys. 116, 6482-6496 (2002)
  35. Extension of the Karplus Relationship for NMR Spin-Spin Coupling Constants to Nonplanar Ring Systems: Pseudorotation of Cyclopentane
    A. Wu, D. Cremer, A.A. Auer and J. Gauss
    J. Phys. Chem. A 106, 657-667 (2002)
  36. CCSD(T) Shielding Polarizabilities
    A. Rizzo and J. Gauss
    J. Chem. Phys. 116, 869-878 (2002)
  37. Analytic Gradients for the Coupled-Cluster Singles, Doubles, Triples (CCSDT) Model
    J. Gauss and J.F. Stanton
    J. Chem. Phys. 116, 1773-1782 (2002)
  38. New Carbaalanes: (AlMe)8(CCH2Me)5(CC-Me) and the THF Adduct (AlMe)8(CCH2Me)5H 2 THF
    W. Uhl, F. Breher, A. Mbonimana, J. Gauss, D. Haase, A. Lützen and W. Saak
    Eur. J. Inorg. Chem. , 3059-3066 (2001)
  39. A Comparison of Excited State Properties for Iterative Approximate Triples Linear Response Coupled Cluster Methods
    K.W. Sattelmeyer, J.F. Stanton, J. Olsen and J. Gauss
    Chem. Phys. Letters 347, 499-504 (2001)
  40. Equilibrium Structure and Fundamental Frequencies of Allene
    A.A. Auer and J. Gauss
    Phys. Chem. Chem. Phys. 3, 3001-3005 (2001)
  41. Triple Excitation Effects in Coupled-Cluster Calculations of Indirect Spin-Spin Coupling Constants
    A.A. Auer and J. Gauss
    J. Chem. Phys. 115, 1619-1623 (2001)
  42. On the Photoelectron Spectrum of p-Benzoquinone
    J.F. Stanton, K.W. Sattelmeyer, J. Gauss, M. Allen, T. Skalicky and T. Bally
    J. Chem. Phys. 115, 1-4 (2001)
  43. Comparsion of Full Configuration Interaction and Coupled-Cluster Harmonic and Fundamental Frequecies for BH and HF
    H. Larsen, J. Olsen, P. Jørgensen and J. Gauss
    Chem. Phys. Letters 342, 200-206 (2001)
  44. Al22Cl20 12L (L = THF, THP) - the First Polyhedral Aluminum Chlorides
    C. Klemp, M. Bruns, J. Gauss, U. Häussermann, G. Stößer, L. van Wüllen, M. Jansen and H. Schnöckel
    J. Am. Chem. Soc. 123, 9099-9106 (2001)
  45. The Accurate Determination of Molecular Equilibrium Structures
    K.L. Bak, J. Gauss, P. Jørgensen, J. Olsen, T. Helgaker and J.F. Stanton
    J. Chem. Phys. 114, 6548-6556 (2001)
  46. Structure Assignment in the Solid State by the Coupling of Quantum Chemical Calculations with NMR Experiments: a Columnar Hexabenzocoronene Derivative
    C. Ochsenfeld, S.P. Brown, I. Schnell, J. Gauss and H.W. Spiess
    J. Am. Chem. Soc. 123, 2597-2606 (2001)
  47. Equilibrium Geometries of Cyclic SiC3 Isomers
    J.F. Stanton, J. Gauss and O. Christiansen
    J. Chem. Phys. 114, 2993-2995 (2001)

1996 - 2000

  1. Triple Excitation Effects in Coupled Cluster Calculations of Verdet Constants
    S. Coriani, P. Jørgensen, O. Christiansen and J. Gauss
    Chem. Phys. Letters 330, 463-470 (2000)
  2. Coupled Cluster Investigation of Sternheimer Shieldings and Electric Field Gradient Polarizabilities
    S. Coriani, A. Halkier, P. Jørgensen, J. Gauss, O. Christiansen and A. Rizzo
    J. Chem. Phys. 113, 1688-1697 (2000)
  3. The Accuracy of Molecular Dipole Moments in Standard Electronic Structure Calculations
    K.L. Bak, J. Gauss, T. Helgaker, P. Jørgensen and J. Olsen
    Chem. Phys. Letters 319, 563-568 (2000)
  4. NMR Chemical Shift Calculations within Local Correlation Methods: the GIAO-LMP2 Approach
    J. Gauss and H.-J. Werner
    Phys. Chem. Chem. Phys. 2, 2083-2090 (2000)
  5. Analytic First and Second Derivatives for the CCSDT-n (n=1-3) Models: a First Step towards the Efficient Calculation of CCSDT Properties
    J. Gauss and J.F. Stanton
    Phys. Chem. Chem. Phys. 2, 2047-2059 (2000)
  6. The Equilibrium Structure of Benzene
    J. Gauss and J.F. Stanton
    J. Phys. Chem. A 104, 2865-2868 (2000)
  7. Spin-Orbit Coupling-Constants from Coupled-Cluster Response Theory
    O. Christiansen, J. Gauss and B. Schimmelpfennig
    Phys. Chem. Chem. Phys. 2, 965-971 (2000)
  8. Spin-Restricted Open-Shell Coupled-Cluster Theory for Excited States
    P.G. Szalay and J. Gauss
    J. Chem. Phys. 112, 4027-4036 (2000)
  9. Coupled-Cluster Singles, Doubles and Triples (CCSDT) Calculations of Atomization Energies
    K.L. Bak, P. Jørgensen, J. Olsen, T. Helgaker and J. Gauss
    Chem. Phys. Letters 317, 116-122 (2000)
  10. The re Structure of Cyclopropane
    J. Gauss, D. Cremer and J.F. Stanton
    J. Phys. Chem. A 104, 1319-1324 (2000)
  11. Equilibrium Structure of LiCCH
    J. Gauss and J.F. Stanton
    Int. J. Quantum. Chem. 77, 305-310 (2000)
  12. A Simple Scheme for the Direct Calculation of Ionization Potentials with Coupled-Cluster Theory that Exploits Established Excitation Energy Methods
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 111, 8785-8788 (1999)
  13. Polarizabilities and First Hyperpolarizabilities of HF, Ne, and BH from Full Configuration Interaction and Coupled Cluster Calculations
    H. Larsen, J. Olsen, C. Hättig, P. Jørgensen, O. Christiansen and J. Gauss
    J. Chem. Phys. 111, 1917-1925 (1999)
  14. Frequency-Dependent Polarizabilities and First Hyperpolarizabilities of CO and H2O from Coupled Cluster Calculations
    O. Christiansen, J. Gauss and J.F. Stanton
    Chem. Phys. Letters 305, 147-155 (1999)
  15. The Electronic Spectrum of Pyrrole
    O. Christiansen, J. Gauss, J.F. Stanton and P. Jørgensen
    J. Chem. Phys. 111, 525-537 (1999)
  16. The Equilibrium Structure of Propadienylidene
    J. Gauss and J.F. Stanton
    J. Mol. Struct. 485-486, 43-50 (1999)
  17. An Estimation of the Isomerization Energy of Acetylene
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 110, 1831-1832 (1999)
  18. Full Configuration Interaction Benchmark Calculations of First-Order One-Electron Properties of BH and HF
    A. Halkier, H. Larsen, J. Olsen, P. Jørgensen and J. Gauss
    J. Chem. Phys. 110, 734-740 (1999)
  19. Vibrational Structure in the Vinylidene Anion Photoelectron Spectrum: Closing the Gap between Theory and Experiment
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 110, 6079-6080 (1999)
  20. Anharmonic Force Fields from Analytic CCSD(T) Second Derivatives: HOF and F2O
    J. Breidung, W. Thiel, J. Gauss and J.F. Stanton
    J. Chem. Phys. 110, 3687-3696 (1999)
  21. Triple Excitation Effects in Coupled-Cluster Calculations of Frequency-Dependent Hyperpolarizabilities
    J. Gauss, O. Christiansen and J.F. Stanton
    Chem. Phys. Letters 296, 117-124 (1998)
  22. Analytic UHF-CCSD(T) Second Derivatives: Implementation and Application to the Calculation of Vibration-Rotation Interaction Constants of NCO and NCS
    P.G. Szalay, J. Gauss and J.F. Stanton
    Theoret. Chim. Acta 100, 5-11 (1998)
  23. The Effect of Triple Excitations in Coupled-Cluster Calculations of Frequency-Dependent Polarizabilities
    O. Christiansen, J. Gauss and J.F. Stanton
    Chem. Phys. Letters 292, 437-446 (1998)
  24. Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio Calculations: Systematic Studies of Electron Correlation, Basis Set Errors, and Vibrational Contributions
    O. Christiansen, C. Hättig and J. Gauss
    J. Chem. Phys. 109, 4745-4757 (1998)
  25. Anharmonicity in the Ring Stretching Modes of Diborane
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 108, 9218-9220 (1998)
  26. The Equilibrium Structure and Fundamental Vibrational Frequencies of Dioxirane
    J.F. Stanton, C.L. Lopreore and J. Gauss
    J. Chem. Phys. 108, 7190-7196 (1998)
  27. Non-Abelian Point Group Symmetry in Direct Second-Order Many-Body Perturbation Theory Calculations of NMR Chemical Shifts
    M. Kollwitz, M. Häser and J. Gauss
    J. Chem. Phys. 108, 8295-8301 (1998)
  28. A Coupled Cluster Study of the 1A1g and 1B2uStates of Benzene
    O. Christiansen, J.F. Stanton and J. Gauss
    J. Chem. Phys. 108, 3987-4001 (1998)
  29. Spin-Restricted Open-Shell Coupled-Cluster Theory
    P.G. Szalay and J. Gauss
    J. Chem. Phys. 107, 9028-9038 (1997)
  30. Analytic CCSD(T) Second Derivatives
    J. Gauss and J.F. Stanton
    Chem. Phys. Letters 276, 70-77 (1997)
  31. On the Ground and Electronically Excited States of Na3O: Theory and Experiment
    O. Hampe, G. Koretsky, M. Gegenheimer, C. Huber, M.M. Kappes and J. Gauss
    J. Chem. Phys. 107, 7085-7095 (1997)
  32. CCSDT Calculations of Molecular Equilibrium Geometries
    A. Halkier, P. Jørgensen, J. Gauss and T. Helgaker
    Chem. Phys. Letters 274, 235-241 (1997)
  33. Structures and Stabilities of C5H2 Isomers: Quantum Chemical Studies
    R.A. Seburg, R.J. McMahon, J.F. Stanton and J. Gauss
    J. Am. Chem. Soc. 119, 10838-10845 (1997)
  34. Isotope and Temperature Effects on Nuclear Magnetic Shielding and Spin-Rotation Constants Calculated at the Coupled-Cluster Level
    D. Sundholm and J. Gauss
    Mol. Phys. 92, 1007-1014 (1997)
  35. Coupled-Cluster Calculations of Spin-Rotation Constants
    J. Gauss and D. Sundholm
    Mol. Phys. 91, 449-458 (1997)
  36. Theoretical Study of Electronically Excited cis- and trans-Glyoxal
    J.F. Stanton and J. Gauss
    Spectrochimica Acta 53A, 1153-1162 (1997)
  37. The Prediction of Molecular Equilibrium Structures by the Standard Electronic Wave Functions
    T. Helgaker, J. Gauss, P. Jørgensen and J. Olsen
    J. Chem. Phys. 106, 6430-6440 (1997)
  38. Electron Correlation Effects on the Calculated 13C NMR Spectra of Vinyl Cations
    J. Gauss and J.F. Stanton
    J. Mol. Struct. (THEOCHEM) 398-399, 73-80 (1997)
  39. Hyperfine and Nuclear Quadrupole Coupling in Chlorine and Fluorine Dioxides
    B. Fernandez, O. Christiansen, P. Jørgensen, J. Byberg, J. Gauss and K. Ruud
    J. Chem. Phys. 106, 1847-1855 (1997)
  40. Nuclear Magnetic Shieldings in the CC2 model
    O. Christiansen, J. Gauss and J.F. Stanton
    Chem. Phys. Letters 266, 53-60 (1997)
  41. A Direct Implementation of the GIAO-MBPT(2) Method for Calculating NMR Chemical Shifts: Application to Naphthalenium and Anthracenium Ions
    M. Kollwitz and J. Gauss
    Chem. Phys. Letters 260, 639-646 (1996)
  42. CCSD(T) Calculation of NMR Chemical Shifts: Consistency of Calculated and Measured 13C Chemical Shifts in the 1-Cyclopropylcyclopropylidenemethyl Cation
    J.F. Stanton, J. Gauss and H.-U. Siehl
    Chem. Phys. Letters 262, 183-186 (1996)
  43. Rovibrationally Averaged Nuclear Magnetic Shielding Tensors Calculated at the Coupled-Cluster Level
    D. Sundholm, J. Gauss and A. Schäfer
    J. Chem. Phys. 105, 11051-11059 (1996)
  44. Perturbation-Dependent Atomic Orbitals for the Calculation of Spin-Rotation Constants and Rotational Tensors
    J. Gauss, K. Ruud and T. Helgaker
    J. Chem. Phys. 105, 2804-2812 (1996)
  45. The A1Au State and the T2 Potential Surface of Acetylene: Implications for Triplet Perturbations in the Fluorescence Spectra of the A State
    C.D. Sherrill, G. Vacek, Y. Yamaguchi, H.F. Schaefer III, J.F. Stanton and J. Gauss
    J. Chem. Phys. 104, 8507-8515 (1996)
  46. The First Excited Singlet State of s-Tetrazine: A Theoretical Analysis of Some Outstanding Questions
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 104, 9859-9869 (1996)
  47. A Simple Correction to the Final State Energies of Doublet Radicals in the Equation-of-Motion Coupled-Cluster Singles and Doubles Approximation
    J.F. Stanton and J. Gauss
    Theoret. Chim. Acta 93, 303-313 (1996)
  48. Perturbative Treatment of Triple Excitations in Coupled-Cluster Calculations of Nuclear Magnetic Shielding Constants
    J. Gauss and J.F. Stanton
    J. Chem. Phys. 104, 2574-2583 (1996)

1991 - 1995

  1. The Electron Correlation Contribution to the Nuclear Magnetic Shielding Tensor of the Hydrogen Molecule
    D. Sundholm, J. Gauss and R. Ahlrichs
    Chem. Phys. Letters 243, 264-268 (1995)
  2. An Ab Initio Treatment of the Electronic Absorption Spectra of Excess-Electron Alkali Halide Clusters Nan+1Cln up to Na18Cl17
    C. Ochsenfeld, J. Gauss and R. Ahlrichs
    J. Chem. Phys. 103, 7401-7407 (1995)
  3. Many-Body Methods for Excited State Potential Energy Surfaces. II. Analytic Second Derivatives for Excited State Energies in the Equation-of-Motion Coupled-Cluster Method
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 103, 8931-8943 (1995)
  4. A Comparison of Single-Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces
    J.F. Stanton, J. Gauss, N. Ishikawa and M. Head-Gordon
    J. Chem. Phys. 103, 4160-4174 (1995)
  5. Accurate Computations of 77Se NMR Chemical Shifts with the GIAO-CCSD Method
    M. Bühl, J. Gauss and J.F. Stanton
    Chem. Phys. Letters 241, 248-252 (1995)
  6. On the Convergence of MBPT and CC Nuclear Magnetic Shielding Constants of BH toward the Full CI Limit
    J. Gauss and K. Ruud
    Int. J. Quantum. Chem. Symp. 29, 437-442 (1995)
  7. The 1-(Trimethylsilyl)bicyclobutonium Ion: NMR Spectroscopy, Isotope Effects, and Quantum Chemical Ab Initio Calculations of a New Hypercoordinated Carbocation
    H.-U. Siehl, M. Fuss and J. Gauss
    J. Am. Chem. Soc. 117, 5983-5991 (1995)
  8. Coupled-Cluster Calculations of NMR Chemical Shifts
    J. Gauss and J.F. Stanton
    J. Chem. Phys. 103, 3561-3578 (1995)
  9. Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 103, 1064-1076 (1995)
  10. Gauge-Invariant Calculation of Nuclear Magnetic Shielding Constants at the Coupled-Cluster Singles and Doubles Level
    J. Gauss and J.F. Stanton
    J. Chem. Phys. 102, 251-253 (1995)
  11. Analytic Energy Derivatives for the Equation-of-Motion Coupled-Cluster Method: Algebraic Expressions, Implementation and Application to the S1 State of HFCO
    J.F. Stanton and J. Gauss
    Theoret. Chim. Acta 91, 267-289 (1995)
  12. Analytic Energy Derivatives for Ionized States Described by the Equation-of-Motion Coupled-Cluster Method
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 101, 8938-8944 (1994)
  13. GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) Calculations of Nuclear Magnetic Shielding Constants
    J. Gauss
    Chem. Phys. Letters 229, 198-203 (1994)
  14. Some Predictions Relevant to Future Spectroscopic Observations of S1 Vinylidene
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 101, 3001-3005 (1994)
  15. The Cyclopropylcyclopropylidenemethyl Cation: A Unique Stabilized Vinyl Cation Characterized by NMR Spectroscopy and Quantum Chemical Ab Initio Calculations
    H.-U. Siehl, T. Müller, J. Gauss, P. Buzek and P.v.R. Schleyer
    J. Am. Chem. Soc. 116, 6384-6387 (1994)
  16. Analytic Energy Gradients for the Equation-of-Motion Coupled-Cluster Method: Implementation and Application to the HCN/HNC System
    J.F. Stanton and J. Gauss
    J. Chem. Phys. 100, 4695-4698 (1994)
  17. Generation of the Parent Allyl Cation in a Superacid Cryogenic Matrix
    P. Buzek, P.v.R. Schleyer, H. Vancik, Z. Mihalic and J. Gauss
    Angew. Chem. 106, 470-473 (1994)
  18. Even More Reliable NMR Chemical Shift Calculations using the GIAO-MP2 Method
    P.v.R. Schleyer, J. Gauss, M. Bühl, R. Greatrex and M.A. Fox
    J. Chem. Soc., Chem. Commun. 1766-1768 (1993)
  19. A CCSD(T) Investigation of Carbonyl Oxide and Dioxirane: Equilibrium Geometries, Dipole Moments, Infrared Spectra, Heats of Formation, and Isomerization Energies
    D. Cremer, J. Gauss, E. Kraka, J.F. Stanton and R.J. Bartlett
    Chem. Phys. Letters 209, 547-556 (1993)
  20. The Accurate Phenonium and Benzenonium Ion Structures Confirmed by Correlated GIAO-MP2 NMR Chemical Shift Calculations
    S. Sieber, P.v.R. Schleyer and J. Gauss
    J. Am. Chem. Soc. 115, 6987-6988 (1993)
  21. Accurate Coupled Cluster Reaction Enthalpies and Activation Energies for X+H2 > XH+H (X=F, OH, NH2, and CH3)
    E. Kraka, J. Gauss and D. Cremer
    J. Chem. Phys. 99, 5306-5315 (1993)
  22. Effects of Electron Correlation in the Calculation of Nuclear Magnetic Resonance Chemical Shifts
    J. Gauss
    J. Chem. Phys. 99, 3629-3643 (1993)
  23. Decisive Electron Correlation Effects on Computed 11B and 13C NMR Chemical Shifts. Application of the GIAO-MP2 Method to Boranes and Carbaboranes
    M. Bühl, J. Gauss, M. Hofmann and P.v.R. Schleyer
    J. Am. Chem. Soc. 115, 12385 (1993)
  24. Structure, Stabilization Energies and Chemical Shifts of the Cyclobutenyl Cation. Does it have 'Aromatic' Homocyclopropenium Ion Character ? An Ab Initio Study
    S. Sieber, A.H. Otto, P.v.R. Schleyer, J. Gauss, F. Reichel and D. Cremer
    J. Phys. Org. Chem. 6, 445-464 (1993)
  25. Coupled-Cluster Methods with Non-Iterative Triple Excitations for Restricted Open-Shell Hartree-Fock and Other General Single Determinant Reference Functions. Energies and Analytical Gradients
    J.D. Watts, J. Gauss and R.J. Bartlett
    J. Chem. Phys. 98, 8718-8733 (1993)
  26. An Ab Initio Investigation of Cu2Se and Cu4Se2
    A. Schäfer, C. Huber, J. Gauss and R. Ahlrichs
    Theoret. Chim. Acta 87, 29-40 (1993)
  27. 27Al NMR Spectroscopic Investigation of Aluminum(I) Compounds: Ab Initio Calculations and Experiment
    J. Gauss, U. Schneider, R. Ahlrichs, C. Dohmeier and H. Schnöckel
    J. Am. Chem. Soc. 115, 2402-2408 (1993)
  28. Open-Shell Analytical Derivatives of the Triple Excitation Contributions to the Energies of Many-Body Perturbation Theory and Coupled-Cluster Methods: MBPT(4), QCISD(T), CCSD+T(CCSD), and CCSD(T) Energy Gradients
    J.D. Watts, J. Gauss and R.J. Bartlett
    Chem. Phys. Letters 200, 1-7 (1992)
  29. On the Structure and Existence of CrF6
    A. Neuhaus, C. Huber, G. Frenking and J. Gauss
    Inorg. Chem. 31, 5355-5356 (1992)
  30. Analytic Restricted Open-Shell Hartree-Fock-Many-Body Perturbation Theory(2) Second Derivatives
    J. Gauss, J.F. Stanton and R.J. Bartlett
    J. Chem. Phys. 97, 7825-7828 (1992)
  31. Linear and Cyclic Isomers of C4. A Theoretical Study with Coupled-Cluster Methods and Large Basis Sets
    J.D. Watts, J. Gauss, J.F. Stanton and R.J. Bartlett
    J. Chem. Phys. 97, 8372-8381 (1992)
  32. Ga(C5H5): Synthesis, Identification and Ab Initio Investigations
    D. Loos, H. Schnöckel, J. Gauss and U. Schneider
    Angew. Chem. 104, 1376-1378 (1992;)
  33. The Aces II Program System
    J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale and R.J. Bartlett
    Int. J. Quantum. Chem. Symp. 26, 879-894 (1992)
  34. Restricted Open-Shell Hartree-Fock based Many-Body Perturbation Theory: Theory and Initial Application of Energy and Gradient Calculations
    W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts and R.J. Bartlett
    J. Chem. Phys. 97, 6606-6620 (1992)
  35. The Geometry of TiH2-6 and VH-6
    V. Jonas, G. Frenking and J. Gauss
    Chem. Phys. Letters 194, 109-117 (1992)
  36. Analytic Evaluation of Second Derivatives using Second-Order Many-Body Perturbation Theory and Unrestricted Hartree-Fock Reference Functions
    J.F. Stanton, J. Gauss and R.J. Bartlett
    Chem. Phys. Letters 195, 194-199 (1992)
  37. Calculation of NMR Chemical Shifts at Second-Order Many-Body Perturbation Theory Using Gauge Including Atomic Orbitals
    J. Gauss
    Chem. Phys. Letters 191, 614-620 (1992)
  38. On the Choice of Orbitals for Symmetry Breaking Problems with Application to NO3
    J.F. Stanton, J. Gauss and R.J. Bartlett
    J. Chem. Phys. 97, 5554-5559 (1992)
  39. Interconversion of Diborane(4) Isomers
    J.F. Stanton, J. Gauss, R.J. Bartlett, T. Helgaker, P. Jørgensen, H.J.Aa. Jensen and P.R. Taylor
    J. Chem. Phys. 97, 1211-1216 (1992)
  40. Many-Body Perturbation Theory with a Restricted Open-Shell Reference
    W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts and R.J.Bartlett
    Chem. Phys. Letters 187, 21-28 (1991)
  41. Analytic Energy Gradients for Open-Shell Coupled-Cluster Singles and Doubles (CCSD) Calculations Using Restricted Open-Shell Hartree-Fock (ROHF) Reference Functions
    J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts and R.J.Bartlett
    Chem. Phys. Letters 182, 207-215 (1991)
  42. Analytic Evaluation of Energy Gradients at the Coupled-Cluster Singles and Doubles Level Using Quasi-RHF Open Shell Reference Functions
    J. Gauss, J.F. Stanton and R.J. Bartlett
    J. Chem. Phys. 95, 2639-2645 (1991)
  43. Coupled-Cluster Open-Shell Analytic Gradients: Implementation of the Direct Product Decomposition Approach in Energy Gradient Calculations
    J. Gauss, J.F. Stanton and R.J. Bartlett
    J. Chem. Phys. 95, 2623-2638 (1991)
  44. Potential Nonrigidity of the NO3 Radical
    J.F. Stanton, J. Gauss and R.J. Bartlett
    J. Chem. Phys. 94, 4084-4087 (1991)
  45. A Coupled-Cluster Study of the Ground State of the C3+
    J.D. Watts, J.F. Stanton, J. Gauss and R.J. Bartlett
    J. Chem. Phys. 94, 4320-4327 (1991)
  46. A Direct Product Decomposition Approach for Symmetry Exploitation in Many Body Methods. I. Energy Calculations
    J.F. Stanton, J. Gauss, J.D. Watts and R.J. Bartlett
    J. Chem. Phys. 94, 4334-4345 (1991)
  47. Determination and Use of Response Densities
    E. Kraka, J. Gauss and D. Cremer
    J. Mol. Struct. (THEOCHEM) 234, 95-126 (1991)
  48. A Time-Dependent Semiclassical Wavepacket Method Using a Fast Fourier Transform (FFT) Algorithm
    J. Gauss and E.J. Heller
    Comp. Phys. Comm. 63, 375-388 (1991)

1984 - 1990

  1. Difluoro- and Dichlorodioxasilirane
    A. Patyk, W. Sander, J. Gauss and D. Cremer
    Chem. Ber. 123, 89-90 (1990)
  2. Analytical Differentiation of the Energy Contribution due to Triple Excitations in Quadratic Configuration Interaction Theory
    J. Gauss and D. Cremer
    Chem. Phys. Letters 163, 549-554 (1989)
  3. Dimethyldioxasilirane
    A. Patyk, W. Sander, J. Gauss and D. Cremer
    Angew. Chem. 101, 920-922 (1989;)
  4. Neon and Argon Bonding in First-Row Cations NeX+ and ArX+ (X = Li - Ne)
    G. Frenking, W. Koch, D. Cremer, J. Gauss and J.F. Liebman
    J. Phys. Chem. 93, 3410-3418 (1989)
  5. Helium Bonding in Singly and Doubly Charged First-Row Diatomic Cations HeX n+ (X = Li - Ne; n = 1,2)
    G. Frenking, W. Koch, D. Cremer, J. Gauss and J.F. Liebman
    J. Phys. Chem. 93, 3397-3410 (1989)
  6. Analytical Differentiation of the Energy Contribution due to Triple Excitations in Fourth-Order Møller-Plesset Perturbation Theory
    J. Gauss and D. Cremer
    Chem. Phys. Letters 153, 303-308 (1988)
  7. Stabilities and Nature of the Attractive Interactions in HeBeO, NeBeO, ArBeO and a Comparision with Analogues NgLiF, NgBN, and NgLiH (Ng = He, Ar). A Theoretical Investigation
    G. Frenking, W. Koch, J. Gauss and D. Cremer
    J. Am. Chem. Soc. 110, 8007-8016 (1988)
  8. Analytical Evaluation of Energy Gradients in Quadratic Configuration Interaction Theory
    J. Gauss and D. Cremer
    Chem. Phys. Letters 150, 280-286 (1988)
  9. Strain in Three-Membered Rings Containing Silicon: The Inability of Silicon to Form Flexible Hybrid Orbitals
    D. Cremer, J. Gauss and E. Cremer
    J. Mol. Struct. (THEOCHEM) 169, 531-561 (1988)
  10. Formation of Dioxirane from Carbonyloxide
    D. Cremer, T. Schmidt, J. Gauss and T.P. Radhakrishnan
    Angew. Chem. 100, 431-432 (1988)
  11. Helium Chemistry: Theoretical Predictions and Experimental Challenge
    W. Koch, G. Frenking, J. Gauss, D. Cremer and J.R. Collins
    J. Am. Chem. Soc. 109, 5917-5934 (1987)
  12. Implementation of Analytical Energy Gradients at Third- and Fourth-Order Møller-Plesset Perturbation Theory
    J. Gauss and D. Cremer
    Chem. Phys. Letters 138, 131-140 (1987)
  13. Spectral and Chemical Properties of Dimethyldioxirane as Determined by Experiment and Ab Initio Calculations
    W. Adam, Y.-Y. Chan, D. Cremer, J. Gauss, D. Scheutzow and M. Schindler
    J. Org. Chem. 52, 2800-2803 (1987)
  14. The IR Spectra of Carbonyloxide and Dioxirane: A Theoretical Investigation at a Correlated Level
    J. Gauss and D. Cremer
    Chem. Phys. Letters 133, 420-424 (1987)
  15. Theoretical Investigation of Na and Mg Atom Complexes with H2O
    L.A. Curtiss, E. Kraka, J. Gauss and D. Cremer
    J. Phys. Chem. 91, 1080-1084 (1987)
  16. Theoretical Determination of Molecular Structure and Conformation. 20. Reevaluation of the Strain Energies of Cyclopropane and Cyclobutane - CC and CH Bond Energies, 1,3 Interactions, and σ-Aromaticity
    D. Cremer and J. Gauss
    J. Am. Chem. Soc. 108, 7467-7477 (1986)
  17. Donor-Acceptor Interaction and the Peculiar Structure of Dications
    W. Koch, G. Frenking, J. Gauss and D. Cremer
    J. Am. Chem. Soc. 108, 5808-5817 (1986)
  18. Structures, Stabilities, and Bonding in CBe2, C2Be, and C2Be2
    W. Koch, G. Frenking, J. Gauss, D. Cremer, A. Sawaryn and P.v.R. Schleyer
    J. Am. Chem. Soc. 108, 5732-5737 (1986)
  19. Theoretical Determination of Molecular Structures and Conformation. 19. Configurational Changes of Bridged Annulenes: Inversion at an Ether Oxygen Atom
    D. Cremer, E. Kraka, J. Gauss and C.W. Bock
    J. Am. Chem. Soc. 108, 4768-4774 (1986)
  20. An Unconventional SCF Method for Calculations on Large Molecules
    D. Cremer and J. Gauss
    J. Comp. Chem. 7, 274-282 (1986)
  21. Stereomutation of Methoxycarbenium Ions. 2. Experimental Evidence for an Inversion Process
    C. Blackburn, R.F. Childs, D. Cremer and J. Gauss
    J. Am. Chem. Soc. 107, 2442-2448 (1985)
  22. Stereomutation of Methoxycarbenium Ions. 1. An Investigation of the Mechanism in Gaseous and Solution Phases
    D. Cremer, J. Gauss, R.F. Childs and C. Blackburn
    J. Am. Chem. Soc. 107, 2435-2441 (1985)
  23. 1,2 Dihydroborete: Structure of a Potential Homoaromatic System
    D. Cremer, J. Gauss, P.v.R. Schleyer and P.H.M. Budzelaar
    Angew. Chem. Int. Ed. Engl. 23, 370-371 (1984)

Book Chapters and Review Articles

  1. The Future of the Electron-Correlation Problem: What about Full Configuration Interaction?
    J. Gauss and J.J. Eriksen
    Oberwolfach Reports 13, 657-660 (2018)
  2. Analytic Energy Derivatives in Relativistic Quantum Chemistry
    L. Cheng, S. Stopkowicz and J. Gauss
    Int. J. Quantum Chem. 114, 1108-1127 (2014)
  3. Optical Properties of Assemblies of Molecules and Nanoparticles
    T. Basché, A. Köhn, J. Gauss, K. Müllen, H. Paulsen and R. Zentel
    Adv. Pol. Sci. 260, 61-113 (2014)
  4. Mechanical Properties of Single Molecules and Polymer Aggregates
    R. Berger, K. Binder, G. Diezemann, J. Gauss, M. Helm, H.-P. Hsu, A. Janshoff, T. Metzroth, I. Mey, A. Milchev, W. Paul, V.G. Rostiashvili and T.A. Vilgis
    Adv. Pol. Sci. 260, 1-60 (2014)
  5. State-Specific Multireference Coupled-Cluster Theory
    A. Köhn, M. Hanauer, L.A. Mück, T.-C. Jagau and J. Gauss
    WIREs Comput. Mol. Sci. 3, 176-197 (2013)
  6. Quantum-Chemical Calculation of Spectroscopic Parameters for Rotational Spectroscopy
    C. Puzzarini, J.F. Stanton, and J. Gauss
    Int. Rev. Phys. Chem. 29, 273-367 (2010)
  7. Accurate Nonlinear Optical Properties for Small Molecules
    O. Christiansen, S. Coriani, J. Gauss, C. Hättig, P. Jørgensen, F. Pawlowski und A. Rizzo
    in Nonlinear Optical Properties of Matter: from Molecules to Condensed Phases (Eds. M. Papadopoulos, J. Leszczynski and A.J. Sadlej), Springer Netherlands 1, 51-99 (2006)
  8. Electron-Correlated Methods for the Calculation of NMR Chemical Shifts
    J. Gauss and J.F. Stanton
    in Calculation of NMR and EPR Parameters: Theory and Applications (Eds.: M. Kaupp, M. Bühl and V. G. Malkin) Wiley-VCH, Weinheim, 123-139 (2004)
  9. A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules
    J.F. Stanton and J. Gauss
    Adv. Chem. Phys. 125, 101-146 (2003)
  10. Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts
    J. Gauss and J.F. Stanton
    Adv. Chem. Phys. 123, 355-422 (2002)
  11. Molecular Properties
    J. Gauss
    in Modern Methods and Algorithms of Quantum Chemistry (Ed.: J. Grotendorst), John von Neumann Institute for Computing, Jülich, 509-560 (2000)
  12. Analytic Second Derivatives in High-Order Many-Body Perturbation and Coupled-Cluster Theories: Computational Considerations and Applications
    J.F. Stanton and J. Gauss
    Int. Rev. Phys. Chem. 19, 61-96 (2000)
  13. Coupled-Cluster Theory
    J. Gauss
    in Encyclopedia of Computational Chemistry (Eds.: P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollmann, H.F. Schaefer and P.R. Schreiner), Wiley, Chichester, 615-636 (1998)
  14. Analytic Evaluation of Second Derivatives of the Energy: Computational Strategies for the CCSD and CCSD(T) Approximations
    J.F. Stanton and J. Gauss
    in Modern Ideas in Coupled-Cluster Methods (Ed.: R.J. Bartlett), World Scientific Publishing, Singapore, 49-79 (1997)
  15. Accurate Calculation of NMR Chemical Shifts
    J. Gauss
    Ber. Bunsenges. Phys. Chem. 99, 1001-1008 (1995)
  16. Analytical Energy Gradients in Møller-Plesset Perturbation and Quadratic Configuration Interaction Methods: Theory and Application
    J. Gauss and D. Cremer
    Adv. Quant. Chem. 23, 205-299 (1992)