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Many-body multireference Møller—Plesset and Epstein—Nesbet perturbation theory: Fast evaluation of second-order energy contributions

✍ Scribed by Renzo Cimiraglia

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 423 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:1<167::aid-qua18>3.0.co;2-c

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✦ Synopsis

Multireference perturbation theory is examined in connection with the two partitions in the Merller-Plesset and Epstein-Nesbet schemes. The implementation of an efficient diagrammatic technique is described and two examples of application (diazene and the Cr, molecule), involving large variational spaces, are provided. 0 7996 John Wiky & Sons, Inc.