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New implementation of second-order Moller-Plesset perturbation theory with an analytic Slater-type geminal
Ten-no, Seiichiro
open access
Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
The author introduces a new method for the exchange commutator integrals in explicitly correlated Møller-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 Ansätze, he analyzes the performance of the method on correlation energies and reaction enthalpies in detail.
American Institute of Physics
2007-01-07
eng
journal article
VoR
http://hdl.handle.net/2237/8782
https://nagoya.repo.nii.ac.jp/records/7108
https://doi.org/10.1063/1.2403853
0021-9606
THE JOURNAL OF CHEMICAL PHYSICS
126
1
014108
014108
https://nagoya.repo.nii.ac.jp/record/7108/files/JourChemPhys_126-14108.pdf
application/pdf
205.2 kB
2018-02-19