An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany
2. Qingdao Institute for Theoretical and Computational Sciences, Shandong University, Qingdao, Shandong 266237, China
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0072129
Reference79 articles.
1. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
2. Individualized configuration selection in CI calculations with subsequent energy extrapolation
3. Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations
4. Direct configuration interaction with a reference state composed of many reference configurations
5. The self‐consistent electron pairs method for multiconfiguration reference state functions
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