ISSN:
1432-2234
Keywords:
Fock matrix elements
;
Transferability
;
SAMO
;
Molecular orbital theory
;
Closed shells
;
Open shells
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The transferability of Fock matrix elements in the linear combination of atomic orbitals molecular orbital scheme is analysed using localized orbitals. It is shown that this transferability is dependent on the transferability of these localized orbitals and the neglect of long-range contributions from partially cancelling Coulomb nuclear attraction and electron repulsion terms. A theoretical basis is thus provided for the simulated ab initio molecular orbital and related methods. Various corrections previously introduced in an ad hoc manner are shown to be justified. Transferability in both the closed shell and open shell schemes is analysed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548837
