A DRESSING FOR THE MATRIX-ELEMENTS OF THE SINGLES AND DOUBLES EQUATION-OF-MOTION COUPLED-CLUSTER METHOD THAT RECOVERS ADDITIVE SEPARABILITY OF EXCITATION-ENERGIES

被引：87

作者：

MEISSNER, L ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] PEDAGOG UNIV CZESTOCHOWA, INST PHYS, PL-42200 CZESTOCHOWA, POLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 19期

关键词：

D O I：

10.1063/1.469080

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：

The concept of intermediate effective Hamiltonians is employed to modify the equation-of-motion coupled-cluster method with singles and doubles (EOM-CCSD). The main goal is to eliminate the extensivity error that plagues the standard formulation of EOM-CCSD. Modification of the EOM-CCSD matrix elements (that will be called dressing here) not only eliminates the size-extensivity error but also gives some approximation to contributions from the triply excited configurations. © 1995 American Institute of Physics.

引用

页码：7490 / 7498

页数：9

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