화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.3, 1054-1058, 2003
Usefulness of the Colle-Salvetti model for the treatment of the nondynamic correlation
In this work, the behavior of the Colle-Salvetti correlation functional is examined for strongly correlated systems with non-negligible nondynamic effects. Used with an appropriate multideterminantal wave function, it is able to reproduce accurately previous multireference coupled-cluster results for the problem of the automerization of cyclobutadiene, as well as to provide the correct energetical profiles for diatomic molecules under dissociation. The results confirm the current quality of the functional for complicated chemical problems, in spite of the fact that the functional does not satisfy some known exact properties. (C) 2003 American Institute of Physics.