An algorithm to correct for the CASSCF active space in multiscale QM / MM calculations based on geometry ensembles
Author:
Affiliation:
1. Department of Chemistry Universidad Autónoma de Madrid Madrid Spain
2. IADCHEM, Institute for Advanced Research in Chemistry Universidad Autónoma de Madrid Madrid Spain
Funder
Consejería de Educación, Juventud y Deporte, Comunidad de Madrid
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26533
Reference61 articles.
1. The Multiconfiguration Self-Consistent Field Method
2. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
3. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
4. Second-order perturbation theory with a CASSCF reference function
5. Second‐order perturbation theory with a complete active space self‐consistent field reference function
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