𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The use of local orbitals in multireference calculations

✍ Scribed by ANGELI, CELESTINO; CALZADO, CARMEN J.; CIMIRAGLIA, RENZO; EVANGELISTI, STEFANO; GUIHÉRY, NATHALIE; LEININGER, THIERRY; MALRIEU, JEAN-PAUL; MAYNAU, DANIEL; RUIZ, JOSÉ VICENTE PITARCH; SPARTA, MANUEL

Book ID
126623662
Publisher
Taylor and Francis Group
Year
2003
Tongue
English
Weight
950 KB
Volume
101
Category
Article
ISSN
0026-8976

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Usefulness of modified virtual orbitals
Usefulness of modified virtual orbitals in multireference CI procedure illustrated by calculations on lithium clusters
✍ P. Fantucci; V. BonačiCć-Koutecký; J. Koutecký 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 649 KB

The maximization of the exchange interaction between the canonical Hartree-Fock virtual and occupied orbitals leads to a transformed set of virtual orbitals which are well suited as one-electron functions for CI calculations. The procedure, generally known for a long time is seldom applied, despite