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Page 1
Efficient treatment of induced dipoles.
Simmonett AC, Pickard FC 4th, Shao Y, Cheatham TE 3rd, Brooks BR. Simmonett AC, et al. J Chem Phys. 2015 Aug 21;143(7):074115. doi: 10.1063/1.4928530. J Chem Phys. 2015. PMID: 26298123 Free PMC article.
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: simmonett ac. 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.
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: simmonett ac. 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: simmonett ac. J Chem Phys. 2020 May 14;152(18):184108. doi: 10.1063/5.0006002. J Chem Phys. 2020. PMID: 32414239 Free PMC article.
63 results