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TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings
We present an algorithm for efficient calculation of analytic nonadiabatic derivative couplings between spin-adiabatic, time-dependent density functional theory states within the Tamm-Dancoff approximation. Our derivation is based on the direct differentiation of the Kohn-Sham pseudowavefunction usi...
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| Publicado no: | J Chem Phys |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7043850/ https://ncbi.nlm.nih.gov/pubmed/32007078 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5126440 |
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