格林姆自旋分量标度二阶莫勒-普莱塞特理论的理论诠释。
Theoretical interpretation of Grimme's spin-component-scaled second order Møller-Plesset theory.
作者信息
Szabados Agnes
机构信息
Laboratory of Theoretical Chemistry, Institute of Chemistry, Loránd Eötvös University, P.O. Box 32, H-1518 Budapest, Hungary.
出版信息
J Chem Phys. 2006 Dec 7;125(21):214105. doi: 10.1063/1.2404660.
PMID:17166013
Abstract
It is shown that spin-component-scaled second order Møller-Plesset theory proposed by Grimme [J. Chem. Phys. 118, 9095 (2003)] can be interpreted as a two-parameter scaling of the zero order Hamiltonian, a generalization of the approach reported by Feenberg [Phys. Rev. 103, 1116 (1956)].
摘要
结果表明，格林姆提出的自旋分量缩放二阶莫勒-普莱塞特理论[《化学物理杂志》118, 9095 (2003)]可解释为零阶哈密顿量的双参数缩放，这是芬伯格报道的方法的推广[《物理评论》103, 1116 (1956)]。
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