A new scheme to calculate isotope effects

We present a new scheme to calculate isotope effects. Only selected frequencies at the target level of theory are calculated. The frequencies are selected by an analysis of the Hessian from a lower level of theory. We obtain accurate isotope effects without calculating the full Hessian at the target...

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Detalles Bibliográficos
Autores principales: Świderek, Katarzyna, Dybala-Defratyka, Agnieszka, Rohr, Daniel R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2010
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168760/
https://www.ncbi.nlm.nih.gov/pubmed/20957502
http://dx.doi.org/10.1007/s00894-010-0868-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168760/
https://www.ncbi.nlm.nih.gov/pubmed/20957502
http://dx.doi.org/10.1007/s00894-010-0868-4

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