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Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory
Kohn–Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory...
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| Vydáno v: | J Phys Chem Lett |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2017
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5792056/ https://ncbi.nlm.nih.gov/pubmed/28914545 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.7b02202 |
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