Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory

被引：32

作者：

Kutzelnigg, W ^{[1
]}

Liu, WJ ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 08期

关键词：

D O I：

10.1063/1.480509

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：

Relativistic MC-SCF (multiconfiguration self-consistent field) in terms of quasidegenerate direct perturbation theory (DPT) of relativistic effects is formulated based on a recently presented theory of effective Hamiltonians for electrons in a model space. The appropriately defined diagonal and nondiagonal parts of operators play a key role in this context. Their definition is based on stationary conditions for the MC-SCF wave function. The formalism starts from nonrelativistic MC-SCF theory. The leading relativistic correction appears as an expectation value in terms of the nonrelativistic MC-SCF function, while the higher-order relativistic corrections require a coupled-MC-SCF type approach. (C) 2000 American Institute of Physics. [S0021-9606(00)31008-X].

引用

页码：3540 / 3558

页数：19

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