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A multireference many‐body perturbation theory study of Be + H 2 → BeH 2
Author(s) -
Lee Yoon S.,
Bartlett Rodney J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240839
Subject(s) - perturbation theory (quantum mechanics) , coupled cluster , perturbation (astronomy) , physics , atomic physics , chemistry , computational chemistry , quantum mechanics , molecule
A multireference many‐body perturbation theory (MR‐MBPT) is discussed and illustrated by the model problem of the vertical insertion pathways of Be into H 2 . The results are compared with full CI and previous coupled‐cluster results. The comparison of MR‐MBPT results reveals good qualitative agreement. It is suggested that a more extensive reference space is necessary even for this small problem in order to achieve quantitative results. The paper discusses the question of orbital choice in MR‐MBPT methods.