Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4966235
Keywords
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Funding
- Martin and Michele Cohen Fund for Science
- PSC-CUNY Award [69805-00 47]
- Professional Staff Congress and The City University of New York
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The floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is quite promising for the study of nonadiabatic processes. Use of this method directly in nonadiabatic dynamics simulations has been limited by the lack of available first-order nonadiabatic coupling vectors. Here, an analytic formulation of these derivative coupling vectors is presented for FOMO-CASCI wavefunctions using a simple Lagrangian-based approach. The derivative coupling vectors are applied in the optimization of minimum energy conical intersections of an aqueously solvated model compound for the chromophore of the green fluorescent protein (including 100 water molecules). The computational cost of the FOMO-CASCI derivative coupling vector is shown to scale quadratically, O(N-2), with system size and is applied to systems with up to 1000 atoms. Published by AIP Publishing.
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