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Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route
We present a reliable and cost-effective procedure for the inclusion of anharmonic effects in excited-state energies and spectroscopic intensities by means of second-order vibrational perturbation theory. This development is made possible thanks to a recent efficient implementation of excited-state...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5644575/ https://ncbi.nlm.nih.gov/pubmed/28453287 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00218 |
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