Imaginary Shift in CASPT2 Nuclear Gradient and Derivative Coupling Theory
Author:
Affiliation:
1. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, United States
2. Department of Chemistry, Chungbuk National University, Chungdae-ro 1, Cheongju, Chungbuk 28644, Korea
Funder
Division of Chemistry
National Research Foundation of Korea
Air Force Office of Scientific Research
Division of Advanced Cyberinfrastructure
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00368
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4. A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
5. Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
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