Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 1, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4923259
Keywords
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, AMOS program [DE-AC02-76SF00515]
- Department of Defense (Office of the Assistant Secretary of Defense for Research and Engineering) through a National Security Science and Engineering Faculty Fellowship
- EPFL-WISH foundation
- Dragon Bleu foundation
- NVIDIA through an NVIDIA Graduate Fellowship
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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. (C) 2015 AIP Publishing LLC.
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