Near-Exact CASSCF-Level Geometry Optimization with a Large Active Space using Adaptive Sampling Configuration Interaction Self-Consistent Field Corrected with Second-Order Perturbation Theory (ASCI-SCF-PT2)
Author:
Affiliation:
1. Department of Chemistry, Chungbuk National University (CBNU), Cheongju 28644, Korea
Funder
National Research Foundation of Korea
POSCO TJ Park Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00272
Reference115 articles.
1. Correlation Problem in Many-Electron Quantum Mechanics I. Review of Different Approaches and Discussion of Some Current Ideas
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4. Molecular Electronic-Structure Theory
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