Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States
Author:
Affiliation:
1. Department of Chemistry, University of Calgary, 2500 University Drive Northwest, Calgary, Alberta T2N-1N4, Canada
2. Department of Chemistry and Biomolecular Sciences, University of Ottawa, 75 Laurier Avenue East, Ottawa, Ontario K1N-6N5, Canada
Funder
University of Calgary
Natural Sciences and Engineering Research Council of Canada
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00333
Reference101 articles.
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2. Casida, M. E.InRecent Advances in Density Functional Methods. Part I;Chong, D. P., Ed;World Scientific, 1995; Chapter 5, pp155–192.
3. A density functional theory study of frequency‐dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
4. Excitation Energies from Time-Dependent Density-Functional Theory
5. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
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