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Modern quantum chemistry with [Open]Molcas.
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, Larsson ED, Lindh R, Lundberg M, Malmqvist PÅ, Nenov A, Norell J, Odelius M, Olivucci M, Pedersen TB, Pedraza-González L, Phung QM, Pierloot K, Reiher M, Schapiro I, Segarra-Martí J, Segatta F, Seijo L, Sen S, Sergentu DC, Stein CJ, Ungur L, Vacher M, Valentini A, Veryazov V. Aquilante F, et al. J Chem Phys. 2020 Jun 7;152(21):214117. doi: 10.1063/5.0004835. J Chem Phys. 2020. PMID: 32505150
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency.
Aquilante F, Gagliardi L, Pedersen TB, Lindh R. Aquilante F, et al. J Chem Phys. 2009 Apr 21;130(15):154107. doi: 10.1063/1.3116784. J Chem Phys. 2009. PMID: 19388736
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to i …
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxi …
MOLCAS 7: the next generation.
Aquilante F, De Vico L, Ferré N, Ghigo G, Malmqvist PA, Neogrády P, Pedersen TB, Pitonák M, Reiher M, Roos BO, Serrano-Andrés L, Urban M, Veryazov V, Lindh R. Aquilante F, et al. J Comput Chem. 2010 Jan 15;31(1):224-47. doi: 10.1002/jcc.21318. J Comput Chem. 2010. PMID: 19499541
43 results