Cargando…
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
[Image: see text] In this work, we demonstrate how to efficiently compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method, which is based on the graphical unitary group approach (GUGA). This allows us to use GU...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444347/ https://www.ncbi.nlm.nih.gov/pubmed/34469685 http://dx.doi.org/10.1021/acs.jctc.1c00589 |