## 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 obta
A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond method
✍ Scribed by A. Genoni; M. Sironi
- Book ID
- 105885703
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 394 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
using the group symmetrical localized molecular orbitals (SLhfOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space-and spin-adapted antis
In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un