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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: sherrill cd. 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.
Advances in methods and algorithms in a modern quantum chemistry program package.
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA Jr, Lochan RC, Wang T, Beran GJ, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL 3rd, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF 3rd, Kong J, Krylov AI, Gill PM, Head-Gordon M. Shao Y, et al. Among authors: sherrill cd. Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. doi: 10.1039/b517914a. Epub 2006 Jun 12. Phys Chem Chem Phys. 2006. PMID: 16902710 Review.
PSI3: an open-source Ab Initio electronic structure package.
Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. Crawford TD, et al. Among authors: sherrill cd. J Comput Chem. 2007 Jul 15;28(9):1610-1616. doi: 10.1002/jcc.20573. J Comput Chem. 2007. PMID: 17420978
153 results