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Jürgen Gauss
Jürgen Gauss
Professor of theoretical chemistry, Johannes Gutenberg-Universität Mainz
Verified email at uni-mainz.de - Homepage
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Cited by
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Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and …
JD Watts, J Gauss, RJ Bartlett
The Journal of chemical physics 98 (11), 8718-8733, 1993
20241993
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
J Gauss
The Journal of chemical physics 99 (5), 3629-3643, 1993
7981993
HEAT: High accuracy extrapolated ab initio thermochemistry
A Tajti, PG Szalay, AG Császár, M Kállay, J Gauss, EF Valeev, ...
The Journal of chemical physics 121 (23), 11599-11613, 2004
7582004
The ACES II program system
JF Stanton, J Gauss, JD Watts, WJ Lauderdale, RJ Bartlett
International Journal of Quantum Chemistry 44 (S26), 879-894, 1992
6641992
Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
JF Stanton, J Gauss
The Journal of chemical physics 101 (10), 8938-8944, 1994
5971994
Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals
J Gauss
Chemical physics letters 191 (6), 614-620, 1992
5321992
W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
AD Boese, M Oren, O Atasoylu, JML Martin, M Kállay, J Gauss
The Journal of chemical physics 120 (9), 4129-4141, 2004
5002004
Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants
J Gauss, JF Stanton
The Journal of chemical physics 104 (7), 2574-2583, 1996
4111996
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
ME Harding, J Vázquez, B Ruscic, AK Wilson, J Gauss, JF Stanton
The Journal of chemical physics 128 (11), 114111, 2008
4032008
The prediction of molecular equilibrium structures by the standard electronic wave functions
T Helgaker, J Gauss, P Jo/rgensen, J Olsen
The Journal of chemical physics 106 (15), 6430-6440, 1997
3961997
Analytic CCSD (T) second derivatives
J Gauss, JF Stanton
Chemical physics letters 276 (1-2), 70-77, 1997
3901997
The accurate determination of molecular equilibrium structures
KL Bak, J Gauss, P Jřrgensen, J Olsen, T Helgaker, JF Stanton
The Journal of Chemical Physics 114 (15), 6548-6556, 2001
3892001
Spectral and chemical properties of dimethyldioxirane as determined by experiment and ab initio calculations
W Adam, YY Chan, D Cremer, J Gauss, D Scheutzow, M Schindler
The Journal of Organic Chemistry 52 (13), 2800-2803, 1987
3801987
Calculation of current densities using gauge-including atomic orbitals
J Jusélius, D Sundholm, J Gauss
The Journal of chemical physics 121 (9), 3952-3963, 2004
3652004
Approximate treatment of higher excitations in coupled-cluster theory
M Kállay, J Gauss
The Journal of chemical physics 123 (21), 214105, 2005
3612005
Coupled-cluster methods including noniterative corrections for quadruple excitations
YJ Bomble, JF Stanton, M Kállay, J Gauss
The Journal of chemical physics 123 (5), 054101, 2005
3612005
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
YJ Bomble, J Vázquez, M Kállay, C Michauk, PG Szalay, AG Császár, ...
The Journal of chemical physics 125 (6), 064108, 2006
3532006
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
M Kállay, J Gauss
The Journal of chemical physics 121 (19), 9257-9269, 2004
3482004
Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT (4), CCSD+ T (CCSD), CCSD (T), and QCISD (T)
JD Watts, J Gauss, RJ Bartlett
Chemical physics letters 200 (1-2), 1-7, 1992
3331992
Coupled‐cluster open‐shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations
J Gauss, JF Stanton, RJ Bartlett
The Journal of chemical physics 95 (4), 2623-2638, 1991
3021991
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Articles 1–20