Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
Author:
Affiliation:
1. Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany
2. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
Funder
Max-Planck-Gesellschaft
H2020 Research Infrastructures
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00589
Reference173 articles.
1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
2. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
3. Molecular Electronic-Structure Theory
4. The complete active space SCF method in a fock-matrix-based super-CI formulation
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