Some possibilities and limitations of the strictly localized model of molecular wave functions are discussed in the light of CNDO/2 calculations. The analysis of non-orthogonal localized molecular orbitals obtained from usual SCF wavefunctions gives some insight into the effects omitted from the strictly localized model.
|Number of pages||3|
|Journal||Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics|
|Publication status||Published - Dec 1 1981|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry