The suggestion is made that the storage of long lists of two-election repulsion integrals in the LCAO SCF MO merhod could be avoided if such integrals were evaluated at each SCF cycle and an initial set of eigcnvectors were available to lead to rapid convergkncc.'Rcsults are presented showing that t
Repulsion integral parametrization of the SCF LCAO MO CI method for nitrogen heteroaromates
β Scribed by H. Chojnacki
- Publisher
- Springer
- Year
- 1968
- Tongue
- English
- Weight
- 216 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The performance of a recently proposed scaled oneβelectron Hamiltonian (SOEH) model is tested against parallel sets of restricted openβshell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com
In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono-and bicentric Coulomb integrals based on the properties of Fourier transfor