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• W1766476340 abstract "The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic first derivative of FOMO-CASCI in a manner that is well-suited for a highly efficient implementation using graphical processing units (GPUs). Using this implementation, we demonstrate that FOMO-CASCI gradients are of similar computational expense to configuration interaction singles (CIS) or time-dependent density functional theory (TDDFT). In contrast to CIS and TDDFT, FOMO-CASCI can describe multireference character of the electronic wavefunction. We show that FOMO-CASCI compares very favorably to SA-CASSCF in its ability to describe molecular geometries and potential energy surfaces around minimum energy conical intersections. Finally, we apply FOMO-CASCI to the excited state hydrogen transfer reaction in methyl salicylate." @default.
• W1766476340 created "2016-06-24" @default.
• W1766476340 creator A5005423058 @default.
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• W1766476340 date "2015-07-06" @default.
• W1766476340 modified "2023-10-17" @default.
• W1766476340 title "Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units" @default.
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• W1766476340 doi "https://doi.org/10.1063/1.4923259" @default.
• W1766476340 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26156469" @default.
• W1766476340 hasPublicationYear "2015" @default.
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