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Multireference Møller–Plesset perturbation treatment of potential energy curve of N 2
Author(s) -
Hirao K.
Publication year - 1992
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.560440847
Subject(s) - møller–plesset perturbation theory , ab initio , potential energy , perturbation theory (quantum mechanics) , chemistry , perturbation (astronomy) , ground state , computational chemistry , atomic physics , physics , quantum mechanics
A multireference Møller‐Plesset ( MR‐MP ) perturbation method, at the second‐order level, is applied to the potential energy curve of the ground state of N 2 , for comparison with a variety of standard ab initio methods. In spite of the drastic simplification, the MR‐MP results are very reliable. The energy errors are almost independent of geometry, allowing unbiased treatment of potential energy curves. The potential efficiency and accuracy of the MR‐MP approach are emphasized. © 1992 John Wiley & Sons, Inc.