Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications
Author:
Affiliation:
1. Department of Chemistry, University of Calgary, University Drive 2500, Calgary AB T2N-1N4, Canada
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300891k
Reference50 articles.
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2. Casida, M. E.InRecent Advances in Density Functional Methods;Chong, D. P., Ed.World Scientific:Singapore, 1995; pp155–193.
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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