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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: kumar a. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.
Frozen-Density Embedding Potentials and Chiroptical Properties.
Crawford TD, Kumar A, Hannon KP, Höfener S, Visscher L. Crawford TD, et al. Among authors: kumar a. J Chem Theory Comput. 2015 Nov 10;11(11):5305-15. doi: 10.1021/acs.jctc.5b00845. Epub 2015 Oct 20. J Chem Theory Comput. 2015. PMID: 26574324
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, Takeshita TY, Alenaizan A, Neuhauser D, King RA, Simmonett AC, Turney JM, Schaefer HF, Evangelista FA, DePrince AE 3rd, Crawford TD, Patkowski K, Sherrill CD. Smith DGA, et al. Among authors: kumar a. J Chem Theory Comput. 2018 Jul 10;14(7):3504-3511. doi: 10.1021/acs.jctc.8b00286. Epub 2018 Jun 11. J Chem Theory Comput. 2018. PMID: 29771539
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, Schriber JB, Xie Y, Glick ZL, Sirianni DA, O'Brien JS, Waldrop JM, Kumar A, Hohenstein EG, Pritchard BP, Brooks BR, Schaefer HF 3rd, Sokolov AY, Patkowski K, DePrince AE 3rd, Bozkaya U, King RA, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Smith DGA, et al. Among authors: kumar a. J Chem Phys. 2020 May 14;152(18):184108. doi: 10.1063/5.0006002. J Chem Phys. 2020. PMID: 32414239 Free PMC article.
Many-Body Quantum Chemistry on Massively Parallel Computers.
Calvin JA, Peng C, Rishi V, Kumar A, Valeev EF. Calvin JA, et al. Among authors: kumar a. Chem Rev. 2021 Feb 10;121(3):1203-1231. doi: 10.1021/acs.chemrev.0c00006. Epub 2020 Dec 11. Chem Rev. 2021. PMID: 33305957
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