The coupled-cluster revolution

被引：115

作者：

Bartlett, Rodney J. ^{[1
]}

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

来源：

MOLECULAR PHYSICS | 2010年 / 108卷 / 21-23期

关键词：

properties; analytic gradients; coupled-cluster theory; excited states; multireference CC; ELECTRON CORRELATION THEORIES; MAGNETIC SHIELDING CONSTANTS; ANALYTIC ENERGY DERIVATIVES; BODY PERTURBATION-THEORY; FULL CCSDT MODEL; CONFIGURATION-INTERACTION; OPEN-SHELL; EXCITED-STATES; FOCK-SPACE; EXCITATION-ENERGIES;

D O I：

10.1080/00268976.2010.531773

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 elements of coupled-cluster (CC) theory that distinguish it from other ways of treating the correlation problem are presented. These essential components required that new theory be developed to treat analytical gradients, excited states, higher order properties, and now multi-reference CC. Aided by these developments, CC theory provides the best answers for the largest number of problems in molecular structure and spectra. Many scientists who spent time at the Quantum Theory Project were instrumental in these developments.

引用

页码：2905 / 2920

页数：16

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