| 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 | 661 | 2004 |
| Higher excitations in coupled-cluster theory M Kállay, PR Surján The Journal of Chemical Physics 115 (7), 2945-2954, 2001 | 654 | 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 | 468 | 2004 |
| 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 | 310 | 2006 |
| 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 | 307 | 2005 |
| Approximate treatment of higher excitations in coupled-cluster theory M Kállay, J Gauss The Journal of chemical physics 123 (21), 214105, 2005 | 305 | 2005 |
| 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 | 305 | 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), 094105, 2013 | 266 | 2013 |
| A general state-selective multireference coupled-cluster algorithm M Kállay, PG Szalay, PR Surján The Journal of chemical physics 117 (3), 980-990, 2002 | 258 | 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), 044108, 2006 | 222 | 2006 |
| 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), 144111, 2006 | 189 | 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 | 186 | 2004 |
| 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 | 177 | 2016 |
| 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 | 169 | 2004 |
| 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 | 162 | 2003 |
| 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 | 156 | 2005 |
| Computing coupled-cluster wave functions with arbitrary excitations M Kállay, PR Surján The Journal of Chemical Physics 113 (4), 1359-1365, 2000 | 151 | 2000 |
| 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), 104111, 2011 | 140 | 2011 |
| Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz S Das, D Mukherjee, M Kállay The Journal of chemical physics 132 (7), 074103, 2010 | 132 | 2010 |
| The barrier height of the reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations HJ Werner, M Kállay, J Gauss The Journal of chemical physics 128 (3), 034305, 2008 | 113 | 2008 |
