Propagative block diagonalization diabatization of DFT/MRCI electronic states
Author:
Affiliation:
1. Department of Chemistry and Biomolecular Sciences, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5, Canada
2. National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6, Canada
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5143126
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1. A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
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5. Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene
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