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Size Consistent Properties from Size-consistent Self-consistent Configuration Interaction Coefficients

✍ Scribed by J. M. Junquera-Hernández; J. Sánchez-Marín

Book ID
105885919
Publisher
Springer
Year
2006
Tongue
English
Weight
164 KB
Volume
116
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

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 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 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

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

Size-consistency corrections for configu
Size-consistency corrections for configuration interaction calculations
✍ L. Meissner 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 542 KB

A new formula for estimating the size-consistency error in double-excitation CI calculations is suggested. A generalization to the case of multi-reference CID calculations is also proposed. Both corrections are tested on H20, BeH2 and the model H8 for which full-C1 comparisons are available.

Size-consistent self-consistent combinat
Size-consistent self-consistent combination of selected CI and perturbation theory
✍ J. Meller; J.L. Heully; J.P. Malrieu 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 642 KB

The present work proposes a consistent combination of two recently reported computational schemes, namely a size-consistent selected CI and a non-divergent second-order perturbation evaluation. The method treats large doubles (and any set of higher excited determinants) in a variational manner and t