| 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 | 2024 | 1993 |
| 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 | 798 | 1993 |
| 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 | 758 | 2004 |
| 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 | 664 | 1992 |
| 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 | 597 | 1994 |
| 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 | 532 | 1992 |
| 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 | 500 | 2004 |
| 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 | 411 | 1996 |
| 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 | 403 | 2008 |
| 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 | 396 | 1997 |
| Analytic CCSD (T) second derivatives J Gauss, JF Stanton Chemical physics letters 276 (1-2), 70-77, 1997 | 390 | 1997 |
| 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 | 389 | 2001 |
| 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 | 380 | 1987 |
| 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 | 365 | 2004 |
| Approximate treatment of higher excitations in coupled-cluster theory M Kállay, J Gauss The Journal of chemical physics 123 (21), 214105, 2005 | 361 | 2005 |
| 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 | 361 | 2005 |
| 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 | 353 | 2006 |
| 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 | 348 | 2004 |
| 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 | 333 | 1992 |
| 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 | 302 | 1991 |
