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Page 1
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: widmark po. 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.
The ANO-R Basis Set.
Zobel JP, Widmark PO, Veryazov V. Zobel JP, et al. Among authors: widmark po. J Chem Theory Comput. 2020 Jan 14;16(1):278-294. doi: 10.1021/acs.jctc.9b00873. Epub 2019 Dec 4. J Chem Theory Comput. 2020. PMID: 31738554
Correction to "The ANO-R Basis Set".
Zobel JP, Widmark PO, Veryazov V. Zobel JP, et al. Among authors: widmark po. J Chem Theory Comput. 2021 May 11;17(5):3233-3234. doi: 10.1021/acs.jctc.1c00329. Epub 2021 Apr 20. J Chem Theory Comput. 2021. PMID: 33877850 No abstract available.
New relativistic ANO basis sets for transition metal atoms.
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. Roos BO, et al. Among authors: widmark po. J Phys Chem A. 2005 Jul 28;109(29):6575-9. doi: 10.1021/jp0581126. J Phys Chem A. 2005. PMID: 16834004