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Semiempirical Methods for Molecular Systems in Strong Magnetic Fields
[Image: see text] A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a London atomic orbital (LAO) basis set is introduced, field-depen...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536997/ https://www.ncbi.nlm.nih.gov/pubmed/37672773 http://dx.doi.org/10.1021/acs.jctc.3c00671 |