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Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates
[Image: see text] The present paper is devoted to the implementation and validation of a second-order perturbative approach to anharmonic vibrations, followed by variational treatment of strong couplings (GVPT2) based on curvilinear internal coordinates. The main difference with respect to the custo...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753597/ https://www.ncbi.nlm.nih.gov/pubmed/36322968 http://dx.doi.org/10.1021/acs.jctc.2c00773 |