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

Author(s) : Varandas, A. J. C. , Abreu, P. E.
Description : 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 meth...
Repository : Estudo Geral , View repository documents
Language(s) : English
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Publication Date(s) : 1998-01-01