Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5038
Title: Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit
Authors: Varandas, A. J. C. 
Issue Date: 2007
Citation: Chemical Physics Letters. 443:4-6 (2007) 398-407
Abstract: A recently proposed scheme that enables a potential energy surface corresponding to a calculation with a large target basis set to be obtained from small basis set calculations via scaling of the electron correlation at a single-pivotal geometry is generalized to include an arbitrary number of such geometries. If the correlation is extrapolated to the complete basis set limit at the pivotal geometries and used for the scaling, the method can yield accurate potentials at costs up to factors nearly fifty times cheaper than required otherwise. The approach, free from parameters alien to the ab initio methods, is tested on N2, O2, and F2.
URI: http://hdl.handle.net/10316/5038
DOI: 10.1063/1.2768356
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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