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...

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Detalles Bibliográficos
Autores principales: Mendolicchio, Marco, Bloino, Julien, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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