| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 949 | 2017 |
| Psi4: an open‐source ab initio electronic structure program JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012 | 928 | 2012 |
| Coupling term derivation and general implementation of state-specific multireference coupled cluster theories FA Evangelista, WD Allen, HF Schaefer III The Journal of chemical physics 127 (2), 024102, 2007 | 282 | 2007 |
| High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems FA Evangelista, WD Allen, HF Schaefer III The Journal of chemical physics 125 (15), 154113, 2006 | 232 | 2006 |
| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 184108, 2020 | 229 | 2020 |
| Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy JB Schriber, FA Evangelista The Journal of chemical physics 144 (16), 161106, 2016 | 206 | 2016 |
| Wiley Interdiscip JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012 | 180 | 2012 |
| An orbital-invariant internally contracted multireference coupled cluster approach FA Evangelista, J Gauss The Journal of chemical physics 134 (11), 114102, 2011 | 153 | 2011 |
| Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and methods to model systems FA Evangelista, AC Simmonett, WD Allen, HF Schaefer III, J Gauss The Journal of chemical physics 128 (12), 124104, 2008 | 141 | 2008 |
| Perturbative triples corrections in state-specific multireference coupled cluster theory FA Evangelista, E Prochnow, J Gauss, HF Schaefer III The Journal of chemical physics 132 (7), 074107, 2010 | 109 | 2010 |
| Exact parameterization of fermionic wave functions via unitary coupled cluster theory FA Evangelista, GKL Chan, GE Scuseria The Journal of chemical physics 151 (24), 244112, 2019 | 103 | 2019 |
| Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better FA Evangelista The Journal of chemical physics 134 (22), 224102, 2011 | 103 | 2011 |
| Adaptive multiconfigurational wave functions FA Evangelista The Journal of Chemical Physics 140 (12), 124114, 2014 | 98 | 2014 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 97 | 2018 |
| Orthogonality constrained density functional theory for electronic excited states FA Evangelista, P Shushkov, JC Tully The Journal of Physical Chemistry A 117 (32), 7378-7392, 2013 | 86 | 2013 |
| Mapping the 3D orientation of piconewton integrin traction forces JM Brockman, AT Blanchard, V Pui-Yan, WD Derricotte, Y Zhang, ME Fay, ... Nature methods 15 (2), 115-118, 2018 | 82 | 2018 |
| A driven similarity renormalization group approach to quantum many-body problems FA Evangelista The Journal of chemical physics 141 (5), 054109, 2014 | 82 | 2014 |
| Perspective: Multireference coupled cluster theories of dynamical electron correlation FA Evangelista The Journal of Chemical Physics 149 (3), 030901, 2018 | 81 | 2018 |
| Analytic gradients for the state-specific multireference coupled cluster singles and doubles model E Prochnow, FA Evangelista, HF Schaefer III, WD Allen, J Gauss The Journal of chemical physics 131 (6), 064109, 2009 | 81 | 2009 |
| A multireference quantum Krylov algorithm for strongly correlated electrons NH Stair, R Huang, FA Evangelista Journal of chemical theory and computation 16 (4), 2236-2245, 2020 | 73 | 2020 |
Chenyang LiBeijing Normal UniversityVerified email at bnu.edu.cn
