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
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author Świderek, Katarzyna
Dybala-Defratyka, Agnieszka
Rohr, Daniel R.
author_facet Świderek, Katarzyna
Dybala-Defratyka, Agnieszka
Rohr, Daniel R.
author_sort Świderek, Katarzyna
collection PubMed
description 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.
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spelling pubmed-31687602011-09-26 A new scheme to calculate isotope effects Świderek, Katarzyna Dybala-Defratyka, Agnieszka Rohr, Daniel R. J Mol Model Original Paper 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. Springer-Verlag 2010-10-19 2011 /pmc/articles/PMC3168760/ /pubmed/20957502 http://dx.doi.org/10.1007/s00894-010-0868-4 Text en © The Author(s) 2010 https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Original Paper
Świderek, Katarzyna
Dybala-Defratyka, Agnieszka
Rohr, Daniel R.
A new scheme to calculate isotope effects
title A new scheme to calculate isotope effects
title_full A new scheme to calculate isotope effects
title_fullStr A new scheme to calculate isotope effects
title_full_unstemmed A new scheme to calculate isotope effects
title_short A new scheme to calculate isotope effects
title_sort new scheme to calculate isotope effects
topic Original Paper
url 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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