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

[21] Analytical Hartree-Fock electron densities for atoms He through Lr [J].

Koga, T .

THEORETICA CHIMICA ACTA, 1997, 95 (3-4) :113-130

[22] Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalization [J].

Liang, WZ ;

Head-Gordon, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (15) :3206-3210

[23] Very accurate ab initio binding energies - a comparison between empirical corrections and extrapolation methods [J].

Martin, JML .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 398 :135-144

[24] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[25] SELF-CONSISTENT ORBITALS FOR RADICALS [J].

POPLE, JA ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) :571-572

[26] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89

[27] EFFECTIVE CONVERGENCE TO COMPLETE ORBITAL BASES AND TO THE ATOMIC HARTREE-FOCK LIMIT THROUGH SYSTEMATIC SEQUENCES OF GAUSSIAN PRIMITIVES [J].

SCHMIDT, MW ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (10) :3951-3962

[28] Quantisation as an eigen value problem [J].

Schrodinger, E .

ANNALEN DER PHYSIK, 1926, 79 (04) :361-U8

[29] Advances in methods and algorithms in a modern quantum chemistry program package [J].

Shao, Yihan ;

Molnar, Laszlo Fusti ;

Jung, Yousung ;

Kussmann, Joerg ;

Ochsenfeld, Christian ;

Brown, Shawn T. ;

Gilbert, Andrew T. B. ;

Slipchenko, Lyudmila V. ;

Levchenko, Sergey V. ;

O'Neill, Darragh P. ;

DiStasio, Robert A., Jr. ;

Lochan, Rohini C. ;

Wang, Tao ;

Beran, Gregory J. O. ;

Besley, Nicholas A. ;

Herbert, John M. ;

Lin, Ching Yeh ;

Van Voorhis, Troy ;

Chien, Siu Hung ;

Sodt, Alex ;

Steele, Ryan P. ;

Rassolov, Vitaly A. ;

Maslen, Paul E. ;

Korambath, Prakashan P. ;

Adamson, Ross D. ;

Austin, Brian ;

Baker, Jon ;

Byrd, Edward F. C. ;

Dachsel, Holger ;

Doerksen, Robert J. ;

Dreuw, Andreas ;

Dunietz, Barry D. ;

Dutoi, Anthony D. ;

Furlani, Thomas R. ;

Gwaltney, Steven R. ;

Heyden, Andreas ;

Hirata, So ;

Hsu, Chao-Ping ;

Kedziora, Gary ;

Khalliulin, Rustam Z. ;

Klunzinger, Phil ;

Lee, Aaron M. ;

Lee, Michael S. ;

Liang, WanZhen ;

Lotan, Itay ;

Nair, Nikhil ;

Peters, Baron ;

Proynov, Emil I. ;

Pieniazek, Piotr A. ;

Rhee, Young Min .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (27) :3172-3191

[30] Dual-basis self-consistent field methods: 6-31G*calculations with a minimal 6-4G primary basis [J].

Steele, Ryan P. ;

Head-Gordon, Martin .

MOLECULAR PHYSICS, 2007, 105 (19-22) :2455-2473

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