Approaching the Hartree-Fock limit by perturbative methods

被引：26

作者：

Deng, Jia ^{[1
]}

Gilbert, Andrew T. B. ^{[1
]}

Gill, Peter M. W. ^{[1
]}

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 23期

基金：

澳大利亚研究理事会;

关键词：

beryllium; helium neutral atoms; HF calculations; hydrogen neutral molecules; lithium; neon; nitrogen; perturbation theory; BASIS-SET CONVERGENCE; DUAL BASIS-SETS; CONSISTENT BASIS-SETS; QUANTUM-CHEMISTRY; RYDBERG LEVELS; ENERGY; EXTRAPOLATION; SYSTEMS; ATOM; HE;

D O I：

10.1063/1.3152864

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 describe perturbative methods for improving finite-basis Hartree-Fock calculations toward the complete-basis limit. The best method appears to offer quadratic error reduction and preliminary numerical applications demonstrate that remarkably accurate Hartree-Fock energies can be obtained.

引用

页数：4

共 39 条

[11] Basis set and correlation dependent extrapolation of correlation energy [J].

Huh, SB ;

Lee, JS .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (07) :3035-3042

[12] The basis set convergence of the Hartree-Fock energy for H2 [J].

Jensen, F .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (14) :6601-6605

[13] Estimating the Hartree-Fock limit from finite basis set calculations [J].

Jensen, F .

THEORETICAL CHEMISTRY ACCOUNTS, 2005, 113 (05) :267-273

[14] Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit [J].

Jensen, F .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (17) :7372-7379

[15] Polarization consistent basis sets: Principles [J].

Jensen, F .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (20) :9113-9125

[16]

JENSEN F, 2008, COMMUNICATION 1001

[17] Polarization consistent basis sets. 4: The elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar [J].

Jensen, Frank .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (44) :11198-11204

[18] DUAL BASIS-SETS IN CALCULATIONS OF ELECTRON CORRELATION [J].

JURGENSLUTOVSKY, R ;

ALMLOF, J .

CHEMICAL PHYSICS LETTERS, 1991, 178 (5-6) :451-454

[19] W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions [J].

Karton, Amir ;

Rabinovich, Elena ;

Martin, Jan M. L. ;

Ruscic, Branko .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (14)

[20] CONVERGENCE OF RAYLEIGH-RITZ METHOD IN QUANTUM CHEMISTRY .2. INVESTIGATION OF CONVERGENCE FOR SPECIAL SYSTEMS OF SLATER, GAUSS AND 2-ELECTRON FUNCTIONS [J].

KLAHN, B ;

BINGEL, WA .

THEORETICA CHIMICA ACTA, 1977, 44 (01) :27-43

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