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Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.;Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA..
Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, POB 1033 Blindern, N-0315 Oslo, Norway..
Univ Bologna, Dipartimento Chim G Ciamician, Via F Selmi 2, IT-40126 Bologna, Italy..
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2016 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 12, no 8, 3636-3653 p.Article in journal (Refereed) Published
Abstract [en]

Analytical state-average complete-active-space self-consistent field derivative (nonadiabatic) coupling vectors are implemented. Existing formulations are modified such that the implementation is compatible with Cholesky-based density fitting of two-electron integrals, which results in efficient calculations especially with large basis sets. Using analytical nonadiabatic coupling vectors, the optimization of conical intersections is implemented within the projected constrained optimization method. The standard description and characterization of conical intersections is reviewed and clarified, and a practical and unambiguous system for their classification and interpretation is put forward. These new tools are subsequently tested and benchmarked for 19 different conical intersections. The accuracy of the derivative coupling vectors is validated, and the information that can be drawn from the proposed characterization is discussed, demonstrating its usefulness.

Place, publisher, year, edition, pages
2016. Vol. 12, no 8, 3636-3653 p.
National Category
Physical Chemistry
URN: urn:nbn:se:uu:diva-304426DOI: 10.1021/acs.jctc.6b00384ISI: 000381320200021OAI: oai:DiVA.org:uu-304426DiVA: diva2:1033135
Swedish Research Council, 2012-3910eSSENCE - An eScience Collaboration
Available from: 2016-10-05 Created: 2016-10-05 Last updated: 2016-10-05Bibliographically approved

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