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

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