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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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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Springer-Verlag
2010
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3168760/ https://ncbi.nlm.nih.gov/pubmed/20957502 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-010-0868-4 |
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