Extrapolating potential energy surfaces by scaling electron correlation at a single geometry
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2006 |
| Outros Autores: | |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
| Texto Completo: | http://hdl.handle.net/10316/5069 https://doi.org/10.1063/1.2915616 |
Resumo: | It is shown that the molecular potential energy surface corresponding to a high level of ab initio theory can be accurately predicted by performing calculations with smaller basis sets and then scaling the electron correlation at a single point calculated with the larger target basis set. |
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Extrapolating potential energy surfaces by scaling electron correlation at a single geometryIt is shown that the molecular potential energy surface corresponding to a high level of ab initio theory can be accurately predicted by performing calculations with smaller basis sets and then scaling the electron correlation at a single point calculated with the larger target basis set.http://www.sciencedirect.com/science/article/B6TFN-4KW5FGW-1/1/b75d29805476184370045a32540541232006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5069http://hdl.handle.net/10316/5069https://doi.org/10.1063/1.2915616engChemical Physics Letters. 430:4-6 (2006) 448-453Varandas, A. J. C.Piecuch, P.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T17:00:01Zoai:estudogeral.uc.pt:10316/5069Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:13.482375Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
| dc.title.none.fl_str_mv |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| title |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| spellingShingle |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry Varandas, A. J. C. |
| title_short |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| title_full |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| title_fullStr |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| title_full_unstemmed |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| title_sort |
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry |
| author |
Varandas, A. J. C. |
| author_facet |
Varandas, A. J. C. Piecuch, P. |
| author_role |
author |
| author2 |
Piecuch, P. |
| author2_role |
author |
| dc.contributor.author.fl_str_mv |
Varandas, A. J. C. Piecuch, P. |
| description |
It is shown that the molecular potential energy surface corresponding to a high level of ab initio theory can be accurately predicted by performing calculations with smaller basis sets and then scaling the electron correlation at a single point calculated with the larger target basis set. |
| publishDate |
2006 |
| dc.date.none.fl_str_mv |
2006 |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
| dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/5069 http://hdl.handle.net/10316/5069 https://doi.org/10.1063/1.2915616 |
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http://hdl.handle.net/10316/5069 https://doi.org/10.1063/1.2915616 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
Chemical Physics Letters. 430:4-6 (2006) 448-453 |
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info:eu-repo/semantics/openAccess |
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openAccess |
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aplication/PDF |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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