A companion perturbation theory for state-specific multireference coupled cluster methods

被引：66

作者：

Evangelista, Francesco A. ^{[1
,2
]}

Simmonett, Andrew C. ^{[1
,2
]}

Schaefer, Henry F., III ^{[1
,2
]}

Mukherjee, Debashis ^{[3
,4
]}

Allen, Wesley D. ^{[1
,2
]}

机构：

[1] Univ Georgia, Ctr Computat Chem, Athens, GA 30602 USA

[2] Univ Georgia, Dept Chem, Athens, GA 30602 USA

[3] Indian Assoc Cultivat Sci, Kolkata, India

[4] Raman Ctr Atom Mol & Opt Sci, Kolkata, India

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 23期

基金：

美国国家科学基金会;

关键词：

POTENTIAL-ENERGY SURFACES; FIELD REFERENCE FUNCTION; OPEN-SHELL SYSTEMS; CORRELATED MOLECULAR CALCULATIONS; CONFIGURATION-INTERACTION METHOD; POLARIZATION BASIS FUNCTIONS; SIZE-EXTENSIVITY CORRECTION; MODEL-SPACE COEFFICIENTS; GAUSSIAN-BASIS SETS; SPIN-FLIP APPROACH;

D O I：

10.1039/b822910d

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 partitioning scheme is applied to the state-specific Mukherjee multireference coupled cluster method to derive a companion perturbation theory (Mk-MRPT2). A production-level implementation of Mk-MRPT2 is reported. The effectiveness of the Mk-MRPT2 method is demonstrated by application to the classic F-2 dissociation problem and the lowest-lying electronic states of meta-benzyne, including computations with up to 766 atomic orbitals. We show that Mk-MRPT2 theory is particularly useful in multireference focal point extrapolations to determine ab initio limits.

引用

页码：4728 / 4741

页数：14

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