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

共 135 条

[1] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].

AHLRICHS, R ;

SCHARF, P ;

JANKOWSKI, K .

CHEMICAL PHYSICS, 1985, 98 (03) :381-386

[2] OPEN-SHELL MOLLER-PLESSET PERTURBATION-THEORY [J].

AMOS, RD ;

ANDREWS, JS ;

HANDY, NC ;

KNOWLES, PJ .

CHEMICAL PHYSICS LETTERS, 1991, 185 (3-4) :256-264

[3] 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION [J].

ANDERSSON, K ;

MALMQVIST, PA ;

ROOS, BO .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1218-1226

[4] MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION-THEORY - A TEST OF GEOMETRIES AND BINDING-ENERGIES [J].

ANDERSSON, K ;

ROOS, BO .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1993, 45 (06) :591-607

[5]

ANDERSSON K, 1995, THEOR CHIM ACTA, V91, P31, DOI 10.1007/s002140050085

[6] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION [J].

ANDERSSON, K ;

MALMQVIST, PA ;

ROOS, BO ;

SADLEJ, AJ ;

WOLINSKI, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5483-5488

[7] Third-order multireference perturbation theory:: The n-electron valence state perturbation-theory approach -: art. no. 054108 [J].

Angeli, C ;

Bories, B ;

Cavallini, A ;

Cimiraglia, R .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (05)

[8] A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach [J].

Angeli, C ;

Borini, S ;

Cestari, M ;

Cimiraglia, R .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (09) :4043-4049

[9] Introduction of n-electron valence states for multireference perturbation theory [J].

Angeli, C ;

Cimiraglia, R ;

Evangelisti, S ;

Leininger, T ;

Malrieu, JP .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (23) :10252-10264

[10]

Bartlett R.J., 1997, Recent advances in coupled-cluster methods

← 1 2 3 4 5 6 7 8 9 10 →