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Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory
[Image: see text] Over the last few years, ab initio ligand field theory (AILFT) has evolved into an important tool for the extraction of ligand field models from ab initio calculations. The inclusion of dynamic correlation on top of complete active space self-consistent field (CASSCF) reference fun...
Guardat en:
| Publicat a: | J Phys Chem A |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical
Society
2020
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7307914/ https://ncbi.nlm.nih.gov/pubmed/31977214 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.9b11227 |
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