Autor(es):
Varandas, A. J. C. 
Data: 2007
Identificador Persistente: http://hdl.handle.net/10316/5038
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Accurate global ab initio potentials at low-cost by correlation scaling and ext...
Descrição
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. http://www.sciencedirect.com/science/article/B6TFN-4P0DJT6-9/1/8780e5052d75c63ce4431d0c492bd4b6
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. http://www.sciencedirect.com/science/article/B6TFN-4P0DJT6-9/1/8780e5052d75c63ce4431d0c492bd4b6
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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