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Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction

✍ Scribed by Jean-Louis Heully; Jean-Paul Malrieu

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 465 KB
Volume: 199
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85007-w

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✦ Synopsis

Benefittin# from the flexibility of intermediate effective Hamiltonians, we define four different dressings of the singles and doubles CI matrix which take into account the dominant effect of triple and quadruple excitations. Self-consistent versions of the dressing insure the strict separability of the energy for a system splitting into separate fragments (and therefore size-extensivity ) provided that localized MOs are used The relative advantages of the different versions are discussed.

📜 SIMILAR VOLUMES

Multireference self-consistent size-cons

Multireference self-consistent size-consistent configuration interaction method. A few applications to ground and excited states

✍ J. Meller; J.P. Malrieu; J.L. Heully 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 592 KB

The state-specific self-consistent dressing of a multireference C! matrix and a simplified scheme of MRCEPA(0) type are tested on a series of benchmark problems (H a, H20, CH~). The method is demonstrated to be strictly separable provided that the reference space is separable (i.e. it contains all p