A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
Author:
Affiliation:
1. Max‐Planck‐Institut für Kohlenforschung Kaiser‐Wilhelm‐Platz 1, D‐45470 Mülheim an der Ruhr Germany
2. Dipartimento di Scienze Chimiche e Farmaceutiche Università di Ferrara Via Borsari 46, I‐44100 Ferrara Italy
Funder
Max-Planck-Gesellschaft
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25801
Reference39 articles.
1. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
2. Generalized brillouin theorem for multiconfigurationalSCF theories
3. Multi-configuration self-consistent wavefunctions of formaldehyde
4. MolecularMC-SCF calculations
5. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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