Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4820485
Keywords
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Funding
- NSF CAREER Grant [CHE-1150851]
- Alfred P. Sloan Research Fellowship
- David & Lucile Packard Fellowship
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1150851] Funding Source: National Science Foundation
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We demonstrate that Boys-localized diabatic states do indeed exhibit small derivative couplings, as is required of quasidiabatic states. In doing so, we present a general formalism for calculating derivative couplings and analytic gradients for diabatic states. We then develop additional equations specific to the case of Boys-localized configuration-interaction singles (CIS)-in particular, the analytic gradient of the CIS dipole matrix-and we validate our implementation against finite-difference results. In a forthcoming paper, we will publish additional algorithmic and computational details and apply our method to the Closs energy-transfer systems as a further test of the validity of Boys-localized diabatic states. (C) 2013 AIP Publishing LLC.
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