On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction

International Journal of Molecular Sciences

I. Hubac¹ 

[1] ¹Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava, Slovakia ²Insitute of Physics, Silesian University, 74601 Opava, Czech Republic ³Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK

关键词: Electron correlation;    Møller-Plesset theory;    MP2;    Configuration interaction;    CISD;    Brillouin-Wigner perturbation theory;    generalized Brillouin-Wigner perturbation theory;   

DOI  :  10.3390/i3050570

来源: mdpi

【 摘 要 】

In a previous paper, we have avoided an infinite order perturbation expansion and obtained a closed expression which consists of the second-order Møller-Plesset energy component together with a remainder term. The applicabilty of second-order many-body perturbation theory with a Møller-Plesset reference hamiltonian then rests upon the magnitude of this remainder term rather than the behaviour of the higher order terms on the perturbation series. In the present work, we show how this remainder term can be estimated by limited configuration interaction.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.