𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Size consistency corrections for configurational interaction calculations

✍ Scribed by Erkki J. Brändas; Leon L. Combs; Nestor S. Correia

Book ID
104580580
Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
396 KB
Volume
21
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

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 selected configuration i
Size-consistent selected configuration interaction calculations. A few tests of efficiency
✍ Àngels Povill; Rosa Caballol; Jaime Rubio; Jean Paul Malrieu 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 765 KB

As recently shown, size extensivily of any truncated or selected CI may be obtained by a self-consistent dressing of the determinant energies. This dressing has been implemented in two direct CI algorithms and its efficiency is illustrated on a series of eight-electron problems for which full-Cl res

Unlinked cluster corrections for configu
Unlinked cluster corrections for configuration interaction calculations
✍ William L. Luken 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 322 KB

The four-electron unlinked-cluster contribution to the correlation ener,g of a many-electron atom or molecule is derived for a CI wavefunction composed of a reference determinant and all double excitations from the reference determinant. The resulting formula is valid for small to moderate nambers o

On the importance of size-consistency co
On the importance of size-consistency corrections in semiempirical MNDOC calculations
✍ Dieter Cremer; Walter Thiel 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB

Energies obtained by configuration interaction calculations including all double excitations with regard to the Hartree-Fock reference determinant can empirically be corrected to size consistency using either the Langhoff-Davidson (LD) formula or a formula suggested by Pople, Seeger, and Krishnan (P