Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation

• Autor(a) principal: Varandas, A. J. C.
• Data de Publicação: 1998
• Outros Autores: Abreu, P. E.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/5281; https://doi.org/10.1016/S0009-2614(98)00755-6

We have carried out a test dynamics study of the prototype exchange reaction by running quasi-classical trajectories [`]on-the-fly' using ab initio correlated energies which have been previously corrected semiempirically by the double many-body expansion plus scaling of the external correlation method to account for size-limitations of the one-electron basis set and configuration interaction expansion. The method is general and gives results in agreement with conventional trajectory calculations carried out on the accurate double many-body expansion potential energy surface for .