𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Open-Shell Formulation of the Fragment Molecular Orbital Method

✍ Scribed by Pruitt, Spencer R.; Fedorov, Dmitri G.; Kitaura, Kazuo; Gordon, Mark S.


Book ID
120370510
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
808 KB
Volume
6
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Complex molecular orbital method: Open-s
✍ Josip HendekoviΔ‡ πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 584 KB

## Abstract A single‐determinant open‐shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations.