Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients
Author:
Affiliation:
1. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA
2. Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA
Funder
National Science Foundation
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5045484
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1. The evidence showing that the intersystem crossing yield of benzaldehyde vapour is unity
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