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Multireference Møller–Plesset perturbation theory with non-canonical and non-orthogonal orbitals

✍ Scribed by James P. Finley; Kimihiko Hirao


Book ID
108312044
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
87 KB
Volume
328
Category
Article
ISSN
0009-2614

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Many-body multireference Møller—Plesset
✍ Renzo Cimiraglia 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 423 KB 👁 1 views

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 s

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✍ Sang Yeon Lee; Yoon Sup Lee 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 584 KB

The two-component Hartree-Fock method using relativistic effective core potentials (RECP) is extended to include electron correlations by second-order Moller-Plesset perturbation theory (MPZ). The present method simultaneously treats electron correlation and all the relativistic effects in REP inclu