| 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 | 853 | 2004 |
| 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 |
| CFour JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ... A quantum chemical program package, 8131-8191, 2016 | 181 | 2016 |
| Can coupled-cluster theory treat conical intersections? A Köhn, A Tajti The Journal of chemical physics 127 (4), 2007 | 110 | 2007 |
| the integral packages MOLECULE (Almlöf, J.; Taylor, PR), PROPS (Taylor, PR), ABACUS (Helgaker, T.; Jensen, HJ Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, AV; van … RJ Bartlett, U Benedikt, C Berger, DE Bernholdt, YJ Bomble, ... For the current version, see http://www. cfour. de, 2015 | 106 | 2015 |
| Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory A Tajti, PG Szalay The Journal of chemical physics 131 (12), 2009 | 64 | 2009 |
| Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction A Tajti, PG Szalay, J Gauss The Journal of chemical physics 127 (1), 2007 | 61 | 2007 |
| A new benchmark set for excitation energy of charge transfer states: systematic investigation of coupled cluster type methods B Kozma, A Tajti, B Demoulin, R Izsák, M Nooijen, PG Szalay Journal of chemical theory and computation 16 (7), 4213-4225, 2020 | 59 | 2020 |
| Accuracy of coupled cluster excitation energies in diffuse basis sets D Kánnár, A Tajti, PG Szalay Journal of Chemical Theory and Computation 13 (1), 202-209, 2017 | 56 | 2017 |
| Ab initio determination of the heat of formation of ketenyl (HCCO) and ethynyl (CCH) radicals PG Szalay*, A Tajti, JF Stanton Molecular Physics 103 (15-16), 2159-2168, 2005 | 42 | 2005 |
| CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package with the integral packages MOLECULE (J. Almlöf and PR Taylor), PROPS (PR Taylor) JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ... ABACUS (T. Helgaker, HJ Jensen, P. Jørgensen, and J. Olsen), and ECP …, 2014 | 39* | 2014 |
| Early Events in the Nonadiabatic Relaxation Dynamics of 4-(N,N-Dimethylamino)benzonitrile MA Kochman, A Tajti, CA Morrison, RJD Miller Journal of chemical theory and computation 11 (3), 1118-1128, 2015 | 38 | 2015 |
| Investigation of the impact of different terms in the second order Hamiltonian on excitation energies of valence and Rydberg states A Tajti, PG Szalay Journal of Chemical Theory and Computation 12 (11), 5477-5482, 2016 | 35 | 2016 |
| Accuracy of spin-component scaled ADC (2) excitation energies and potential energy surfaces A Tajti, L Tulipan, PG Szalay Journal of Chemical Theory and Computation 16 (1), 468-474, 2019 | 34 | 2019 |
| FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library S Borini, A Monari, E Rossi, A Tajti, C Angeli, GL Bendazzoli, R Cimiraglia, ... Journal of chemical information and modeling 47 (3), 1271-1277, 2007 | 33 | 2007 |
| The problem of interoperability: A common data format for quantum chemistry codes C Angeli, GL Bendazzoli, S Borini, R Cimiraglia, A Emerson, S Evangelisti, ... International Journal of Quantum Chemistry 107 (11), 2082-2091, 2007 | 33 | 2007 |
| Accuracy of spin-component-scaled CC2 excitation energies and potential energy surfaces A Tajti, PG Szalay Journal of Chemical Theory and Computation 15 (10), 5523-5531, 2019 | 32 | 2019 |
| Reinterpretation of the UV spectrum of cytosine: only two electronic transitions? A Tajti, G Fogarasi, PG Szalay ChemPhysChem 10 (9‐10), 1603-1606, 2009 | 31 | 2009 |
| Accuracy of coupled cluster excited state potential energy surfaces A Tajti, JF Stanton, DA Matthews, PG Szalay Journal of Chemical Theory and Computation 14 (11), 5859-5869, 2018 | 28 | 2018 |
| Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model E Rossi, S Evangelisti, A Laganà, A Monari, S Rampino, M Verdicchio, ... Journal of Computational Chemistry 35 (8), 611-621, 2014 | 25 | 2014 |
