| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 1073 | 2020 |
| CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package JF Stanton, J Gauss, L Cheng, ME Harding, DA Matthews, PG Szalay With contributions from AA Auer, RJ Bartlett, U. Benedikt, C. Berger, DE …, 2020 | 272 | 2020 |
| A state-specific partially internally contracted multireference coupled cluster approach D Datta, L Kong, M Nooijen The Journal of chemical physics 134 (21), 2011 | 100 | 2011 |
| Multireference equation-of-motion coupled cluster theory D Datta, M Nooijen The Journal of Chemical Physics 137 (20), 2012 | 77 | 2012 |
| Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory D Datta, S Kossmann, F Neese The Journal of Chemical Physics 145 (11), 2016 | 75 | 2016 |
| Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure M Nooijen, O Demel, D Datta, L Kong, KR Shamasundar, V Lotrich, ... The Journal of Chemical Physics 140 (8), 2014 | 64 | 2014 |
| Comparative study of multireference perturbative theories for ground and excited states MR Hoffmann, D Datta, S Das, D Mukherjee, A Szabados, Z Rolik, ... The Journal of chemical physics 131 (20), 2009 | 58 | 2009 |
| Additional global internal contraction in variations of multireference equation of motion coupled cluster theory O Demel, D Datta, M Nooijen The Journal of Chemical Physics 138 (13), 2013 | 46 | 2013 |
| An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: Formal development and pilot applications D Datta, D Mukherjee The Journal of chemical physics 131 (4), 2009 | 45 | 2009 |
| The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory D Datta, D Mukherjee The Journal of chemical physics 134 (5), 2011 | 44 | 2011 |
| A massively parallel implementation of the CCSD (T) method using the resolution-of-the-identity approximation and a hybrid distributed/shared memory parallelization model D Datta, MS Gordon Journal of Chemical Theory and Computation 17 (8), 4799-4822, 2021 | 37 | 2021 |
| Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory S Das, D Datta, R Maitra, D Mukherjee Chemical Physics 349 (1-3), 115-120, 2008 | 25 | 2008 |
| The general atomic and molecular electronic structure system (GAMESS): novel methods on novel architectures F Zahariev, P Xu, BM Westheimer, S Webb, J Galvez Vallejo, A Tiwari, ... Journal of Chemical Theory and Computation 19 (20), 7031-7055, 2023 | 24 | 2023 |
| A compact spin‐free combinatoric open‐shell coupled cluster theory applied to single‐reference doublets D Datta, D Mukherjee International Journal of Quantum Chemistry 108 (12), 2211-2222, 2008 | 21 | 2008 |
| A non-antisymmetric tensor contraction engine for the automated implementation of spin-adapted coupled cluster approaches D Datta, J Gauss Journal of Chemical Theory and Computation 9 (6), 2639-2653, 2013 | 20 | 2013 |
| Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications S Das, S Pathak, D Datta, D Mukherjee The Journal of Chemical Physics 136 (16), 2012 | 17 | 2012 |
| A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals D Jana, D Datta, D Mukherjee Chemical physics 329 (1-3), 290-306, 2006 | 15 | 2006 |
| Accurate prediction of hyperfine coupling tensors for main group elements using a unitary group based rigorously spin-adapted coupled-cluster theory D Datta, J Gauss Journal of Chemical Theory and Computation 15 (3), 1572-1592, 2019 | 13 | 2019 |
| Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the … D Datta, J Gauss The Journal of Chemical Physics 143 (1), 2015 | 13 | 2015 |
| Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties D Datta, J Gauss The Journal of Chemical Physics 141 (10), 2014 | 10 | 2014 |
debashis mukherjeeIndian Association for the Cultivation of Science在 iacs.res.in 的电子邮件经过验证
