| Literature DB >> 20957502 |
Katarzyna Swiderek1, Agnieszka Dybala-Defratyka, Daniel R Rohr.
Abstract
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 level of theory. The calculated frequencies are very accurate. The scheme converges to the correct isotope effect.Entities:
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Year: 2010 PMID： 20957502 PMCID： PMC3168760 DOI： 10.1007/s00894-010-0868-4
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810