Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5069
Title: | Extrapolating potential energy surfaces by scaling electron correlation at a single geometry | Authors: | Varandas, A. J. C. Piecuch, P. |
Issue Date: | 2006 | Citation: | Chemical Physics Letters. 430:4-6 (2006) 448-453 | 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. | URI: | https://hdl.handle.net/10316/5069 | DOI: | 10.1063/1.2915616 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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