Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals
✍ Scribed by Alessandro Genoni; Arianna Fornili; Maurizio Sironi
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 182 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Extremely localized molecular orbitals (ELMOs), namely orbitals strictly localized on molecular fragments, are easily transferable from one molecule to another one. Hence, they provide a natural way to set up the electronic structure of large molecules using a data base of orbitals obtained from model molecules. However, this procedure obviously increases the energy with respect to a traditional MO calculation. To gain accuracy, it is important to introduce a partial electron delocalization. This can be carried out by defining proper optimal virtual orbitals that supply an efficient set for nonorthogonal configurations to be employed in VB‐like expansions. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 827–835, 2005