New implementation of second-order Moller-Plesset perturbation theory with an analytic Slater-type geminal

被引：96
|
作者：
Ten-no, Seiichiro [1 ]
机构：
[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan
[2] JST, CREST, Kawaguchi, Saitama 3320012, Japan
来源：
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 01期
关键词：
D O I：
10.1063/1.2403853
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：
The author introduces a new method for the exchange commutator integrals in explicitly correlated Moller-Plesset second order perturbation theory. The method is well suited with an analytic Slater-type geminal correlation factor. He also explains the scheme for auxiliary integrals needed for the correlation factor. Based on different Ansatze, he analyzes the performance of the method on correlation energies and reaction enthalpies in detail. (c) 2007 American Institute of Physics.
引用
收藏
页数：12
相关论文
共 50 条
  • [1] Analytic energy gradients for the orbital-optimized second-order Moller-Plesset perturbation theory
    Bozkaya, Ugur
    Sherrill, C. David
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (18):
  • [2] Dispersion-corrected Moller-Plesset second-order perturbation theory
    Tkatchenko, Alexandre
    DiStasio, Robert A., Jr.
    Head-Gordon, Martin
    Scheffler, Matthias
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (09):
  • [3] Stability of Hydrogen Hydrates from Second-Order Moller-Plesset Perturbation Theory
    Kosata, Jan
    Merkl, Padryk
    Teeratchanan, Pattanasak
    Hermann, Andreas
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (18): : 5624 - 5629
  • [4] Analytical energy gradients for local second-order Moller-Plesset perturbation theory
    El Azhary, A
    Rauhut, G
    Pulay, P
    Werner, HJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (13): : 5185 - 5193
  • [5] Application of Gaussian-type geminals in local second-order Moller-Plesset perturbation theory
    Polly, Robert
    Werner, Hans-Joachim
    Dahle, Pal
    Taylor, Peter R.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (23):
  • [6] Analytic Energy Gradient in Combined Second-Order Moller-Plesset Perturbation Theory and Polarizable Force Field Calculation
    Li, Hui
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (42): : 11824 - 11831
  • [7] Analytic energy gradient for second-order Moller-Plesset perturbation theory based on the fragment molecular orbital method
    Nagata, Takeshi
    Fedorov, Dmitri G.
    Ishimura, Kazuya
    Kitaura, Kazuo
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (04):
  • [8] Complete basis set limits of local second-order MOller-Plesset perturbation theory
    Jorgensen, Kameron R.
    Ramasesh, Vinay V.
    Hannibal, Sonja
    DeYonker, Nathan J.
    Wilson, Angela K.
    [J]. MOLECULAR PHYSICS, 2013, 111 (9-11) : 1178 - 1189
  • [9] Analytical energy gradients in second-order Moller-Plesset perturbation theory for extended systems
    Hirata, S
    Iwata, S
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (11): : 4147 - 4155
  • [10] Application of Local Second-Order Moller-Plesset Perturbation Theory to the Study of Structures in Solution
    Dieterich, Johannes M.
    Oliveira, Joao C. A.
    Mata, Ricardo A.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (09) : 3053 - 3060
12345