Implementation of the CCSD(T)(F12) method using numerical quadratures

被引：48

作者：

Bokhan, Denis ^{[1
]}

Bernadotte, Stephan ^{[2
]}

Ten-no, Seiichiro ^{[1
,3
]}

机构：

[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan

[2] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany

[3] Japan Sci & Technol Agcy JST, CREST, Kawaguchi, Saitama, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 469卷 / 1-3期

关键词：

BASIS-SET CONVERGENCE; CORRELATED CALCULATIONS; PERTURBATION-THEORY; CORRELATION CUSP; GROUND-STATE; TERMS; FORMULATION; INCLUSION; ENERGIES; ERRORS;

D O I：

10.1016/j.cplett.2008.12.054

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：

We implemented the linear explicitly correlated coupled-cluster singles and doubles with perturbative triples method, using cusp conditions along with the hybrid numerical quadrature (QD) and the resolution of the identity ( RI) approach. Furthermore, we outline the connection of this method with many-body perturbation theory. Numerical results obtained with the QD/RI-based method show a faster convergence towards the basis set limit than the corresponding RI-based method. We performed benchmark calculations for a set of 13 chemical reactions. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：214 / 218

页数：5

共 46 条

[1] A simple and efficient CCSD(T)-F12 approximation [J].

Adler, Thomas B. ;

Knizia, Gerald ;

Werner, Hans-Joachim .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (22)

[2]

[Anonymous], 2003, Explicitly Correlated Wave Functions in Chemistry and Physics

[3] The accurate determination of molecular equilibrium structures [J].

Bak, KL ;

Gauss, J ;

Jorgensen, P ;

Olsen, J ;

Helgaker, T ;

Stanton, JF .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (15) :6548-6556

[4] Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations [J].

Bak, KL ;

Jorgensen, P ;

Olsen, J ;

Helgaker, T ;

Klopper, W .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (21) :9229-9242

[5] Implementation of the CCSD(T)-F12 method using cusp conditions [J].

Bokhan, Denis ;

Ten-No, Seiichiro ;

Noga, Jozef .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (23) :3320-3326

[6] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[7] Coupled-cluster response theory with linear-r12 corrections:: The CC2-R12 model for excitation energies -: art. no. 044112 [J].

Fliegl, H ;

Hättig, C ;

Klopper, W .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (04)

[8] Coupled-cluster theory with simplified linear-r12 corrections:: The CCSD(R12) model -: art. no. 084107 [J].

Fliegl, H ;

Klopper, W ;

Hättig, C .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (08)

[9] Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI:: the ground state potential energy curve of N2 (vol 283, pg 253, 1998) [J].

Gdanitz, RJ .

CHEMICAL PHYSICS LETTERS, 1998, 295 (5-6) :540-540

[10] A FORMULATION OF MULTIPLE-REFERENCE CI WITH TERMS LINEAR IN THE INTERELECTRONIC DISTANCES [J].

GDANITZ, RJ .

CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) :253-260

← 1 2 3 4 5 →