Multi-partitioning Moller-Plesset perturbation theory. A state-selective formulation

被引:43
作者
Zaitsevskii, A [1 ]
Malrieu, JP [1 ]
机构
[1] UNIV TOULOUSE 3,PHYS QUANT LAB,IRSAMC,F-31062 TOULOUSE,FRANCE
关键词
D O I
10.1016/0009-2614(96)00020-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A state-selective (intermediate Hamiltonian) formulation of the recently proposed multi-partitioning Moller-Plesset perturbation theory is presented. The novel approach offers the possibility to combine the decontracted treatment of the reference space parts of wavefunctions with numerical stability in the presence of intruder states and strict separability at second order. Test applications to molecular electronic structure calculations are considered.
引用
收藏
页码:366 / 372
页数:7
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