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 | 857 | 2004 |
Higher excitations in coupled-cluster theory M Kállay, PR Surján The Journal of chemical physics 115 (7), 2945-2954, 2001 | 769 | 2001 |
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 | 546 | 2004 |
Coupled-cluster methods including noniterative corrections for quadruple excitations YJ Bomble, JF Stanton, M Kállay, J Gauss The Journal of chemical physics 123 (5), 2005 | 431 | 2005 |
Approximate treatment of higher excitations in coupled-cluster theory M Kállay, J Gauss The Journal of chemical physics 123 (21), 2005 | 418 | 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), 2006 | 391 | 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 | 380 | 2004 |
An efficient linear-scaling CCSD (T) method based on local natural orbitals Z Rolik, L Szegedy, I Ladjánszki, B Ladóczki, M Kállay The Journal of chemical physics 139 (9), 2013 | 344 | 2013 |
The MRCC program system: Accurate quantum chemistry from water to proteins M Kállay, PR Nagy, D Mester, Z Rolik, G Samu, J Csontos, J Csóka, ... The Journal of chemical physics 152 (7), 2020 | 306 | 2020 |
A general state-selective multireference coupled-cluster algorithm M Kállay, PG Szalay, PR Surján The Journal of chemical physics 117 (3), 980-990, 2002 | 282 | 2002 |
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory M Heckert, M Kállay, DP Tew, W Klopper, J Gauss The Journal of chemical physics 125 (4), 2006 | 278 | 2006 |
MRCC, a quantum chemical program suite M Kállay, Z Rolik, J Csontos, I Ladjánszki, L Szegedy, B Ladóczki, ... URL: http://www. mrcc. hu, accessed August 26th 56, 2016 | 259 | 2016 |
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory J Gauss, A Tajti, M Kállay, JF Stanton, PG Szalay The Journal of chemical physics 125 (14), 2006 | 224 | 2006 |
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve GKL Chan, M Kállay, J Gauss The Journal of chemical physics 121 (13), 6110-6116, 2004 | 221 | 2004 |
Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations M Heckert, MÁ KÁllay, J Gauss Molecular Physics 103 (15-16), 2109-2115, 2005 | 204 | 2005 |
Analytic second derivatives for general coupled-cluster and configuration-interaction models M Kállay, J Gauss The Journal of chemical physics 120 (15), 6841-6848, 2004 | 198 | 2004 |
A general-order local coupled-cluster method based on the cluster-in-molecule approach Z Rolik, M Kállay The Journal of chemical physics 135 (10), 2011 | 197 | 2011 |
Analytic first derivatives for general coupled-cluster and configuration interaction models M Kállay, J Gauss, PG Szalay The Journal of chemical physics 119 (6), 2991-3004, 2003 | 194 | 2003 |
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical … M Kállay, J Gauss The Journal of chemical physics 129 (14), 2008 | 167 | 2008 |
Computing coupled-cluster wave functions with arbitrary excitations M Kállay, PR Surján The Journal of Chemical Physics 113 (4), 1359-1365, 2000 | 161 | 2000 |