Calculations for the CH4molecular in the framework of the localized many-body perturbation theory
作者:
E. Kapuy,
C. Kozmutza,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 80,
issue 1
页码: 191-197
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300102171
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Double perturbation theory is used for calculating the correlation energy in localized representation. Incorporating the single-particle part into the zeroth order Hamiltonian leads to recovery of the ‘ordinary’ many-body perturbation theory (MBPT) in the canonical representation. This means that in the localized representation we sum over the single particle part in infinite order; the results approach the corresponding canonical ones. In this paper it is shown that taking the sum to second order in the localization correction gives results very close to the second order canonical correction (MP2), and the results obtained at the third and fourth levels are also investigated (MP3 and MP4, respectively). The convergence of the localized representation is affected by the localizability of the canonical orbitals. We have shown that the conventional localization procedure of Boys is suitable for our purpose: the CH4molecule has been studied using large basis sets as well.
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