Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

被引：8

作者：

Krause, Katharina ^{[1
]}

Klopper, Wim ^{[1
]}

机构：

[1] Karlsruhe Inst Technol, Inst Phys Chem, Theoret Chem Grp, D-76049 Karlsruhe, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 04期

关键词：

BASIS-SETS; IDENTITY APPROXIMATION; RESPONSE FUNCTIONS; WAVE-FUNCTIONS; LIQUID WATER; AB-INITIO; RESOLUTION; FIELD;

D O I：

10.1063/1.4940895

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 simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian. (C) 2016 AIP Publishing LLC.

引用

页数：4

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