Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5069
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Varandas, A. J. C. | - |
dc.contributor.author | Piecuch, P. | - |
dc.date.accessioned | 2008-09-01T15:03:25Z | - |
dc.date.available | 2008-09-01T15:03:25Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.citation | Chemical Physics Letters. 430:4-6 (2006) 448-453 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5069 | - |
dc.description.abstract | 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. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TFN-4KW5FGW-1/1/b75d29805476184370045a3254054123 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Extrapolating potential energy surfaces by scaling electron correlation at a single geometry | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1063/1.2915616 | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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file32403f2828da4c5695a42698cc75b516.pdf | 172.84 kB | Adobe PDF | View/Open |
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