Please use this identifier to cite or link to this item: http://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: http://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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