✦ LIBER ✦
Localized molecular orbital energies within the CNDO/BW formulation
✍ Scribed by T. J. Tseng; M. A. Whitehead
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 274 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Localized molecular orbital (LMO) energies obtained from the canonical molecular orbital (CMO) energies and unitary transformation or from the matrix of the Fock operator and the LMOs are described. The results for water and ethylene are given, and compared with earlier work of Wilhite and Whitten.