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OpenMolcas: From Source Code to Insight.
Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R. Fdez Galván I, et al. Among authors: stein cj. J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1. J Chem Theory Comput. 2019. PMID: 31509407 Free article.
Automated Selection of Active Orbital Spaces.
Stein CJ, Reiher M. Stein CJ, et al. J Chem Theory Comput. 2016 Apr 12;12(4):1760-71. doi: 10.1021/acs.jctc.6b00156. Epub 2016 Mar 21. J Chem Theory Comput. 2016. PMID: 26959891
Vibrational Density Matrix Renormalization Group.
Baiardi A, Stein CJ, Barone V, Reiher M. Baiardi A, et al. Among authors: stein cj. J Chem Theory Comput. 2017 Aug 8;13(8):3764-3777. doi: 10.1021/acs.jctc.7b00329. Epub 2017 Jul 25. J Chem Theory Comput. 2017. PMID: 28679054
44 results