Explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions

被引：24

作者：

Bokhan, Denis ^{[1
]}

Bernadotte, Stephan ^{[2
]}

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

机构：

[1] Kobe Univ, Grad Sch Engn, Nada Ku, Kobe, Hyogo 6578501, Japan

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

[3] Japan Sci & Technol Agcy JST, CREST, Kawaguchi, Saitama 3320012, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 08期

基金：

日本学术振兴会;

关键词：

HF calculations; perturbation theory; ELECTRONIC SCHRODINGER-EQUATION; GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; ATOMIZATION ENERGIES; 1ST-ROW ATOMS; TERMS; IMPLEMENTATION; (R(12)-)MR-CI; FORMULATION; AFFINITIES;

D O I：

10.1063/1.3212884

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 formulated and implemented explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of the cusp conditions. For this purpose the geminal basis was augmented by spin-flipped functions. Numerical tests for the correlation energies of several open shell systems have shown faster convergence toward the complete basis set limit when the spin-flipped geminals are included. We also performed benchmark calculations of atomization energies for a set of 16 molecules.

引用

页数：7

共 52 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] 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

[3] 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

[4] ON THE SINGLET-TRIPLET SEPARATION IN METHYLENE - A CRITICAL COMPARISON OF SINGLE-VERSUS 2-DETERMINANT (GENERALIZED VALENCE-BOND) COUPLED-CLUSTER THEORY [J].

BALKOVA, A ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (18) :7116-7123

[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] Implementation of the CCSD(T)(F12) method using numerical quadratures [J].

Bokhan, Denis ;

Bernadotte, Stephan ;

Ten-no, Seiichiro .

CHEMICAL PHYSICS LETTERS, 2009, 469 (1-3) :214-218

[7] 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

[8] Accurately solving the electronic Schrodinger equation of small atoms and molecules using explicitly correlated (r12-)MR-CI.: VIII.: Valence excited states of methylene (CH2) -: art. no. 144316 [J].

Flores, JR ;

Gdanitz, RJ .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (14)

[9] Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI.: II.: Ground-state energies of first-row atoms and positive atomic ions [J].

Gdanitz, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (22) :9795-9801

[10] Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction.: III.: Electron affinities of first-row atoms [J].

Gdanitz, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (02) :706-710

← 1 2 3 4 5 6 →