Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the Resulting Wavenumbers

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF’s unde...

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Detalles Bibliográficos
Autores principales: Lutz, Oliver M. D., Rode, Bernd M., Bonn, Günther K., Huck, Christian W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270979/
https://www.ncbi.nlm.nih.gov/pubmed/25525825
http://dx.doi.org/10.3390/molecules191221253

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270979/
https://www.ncbi.nlm.nih.gov/pubmed/25525825
http://dx.doi.org/10.3390/molecules191221253

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