화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.24, 10131-10134, 1996
Combining Multiconfigurational Wave-Functions with Density-Functional Estimates of Dynamic Electron Correlation
A reliable technique for combining multiconfigurational wave functions with density functionals would provide an economic route to the correlation problem for systems that are not well described by a single configuration. However, such procedures are prone to overestimate (overcount) the correlation energy since there is no simple way to separate the dynamic and nondynamic components of the correlation. We propose a method, based on partitioning the electrons of a system into two sets and applying a wave function description to one set while obtaining the correlation of the second set and the interaction between sets from a density functional. We test our method on the electronically challenging case of trifluoride anion and a series of diatomic molecules.