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Optimizing Molecular Geometries in Strong Magnetic Fields
[Image: see text] An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are constructed using a hybrid McMurchi...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8047810/ https://ncbi.nlm.nih.gov/pubmed/33724812 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01297 |
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