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Applicability of size-consistent self-consistent configuration interaction to excited states

✍ Scribed by J.L. Heully; J.P. Malrieu; I. Nebot-Gil; J. Sanchez-Marin

Book ID
118319255
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
453 KB
Volume
256
Category
Article
ISSN
0009-2614

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πŸ“œ 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 πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 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

Four self-consistent dressing to achieve
Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction
✍ Jean-Louis Heully; Jean-Paul Malrieu πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 465 KB

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