The maximization of the exchange interaction between the canonical Hartree-Fock virtual and occupied orbitals leads to a transformed set of virtual orbitals which are well suited as one-electron functions for CI calculations. The procedure, generally known for a long time is seldom applied, despite
On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111)
β Scribed by J. Masip; J. Rubio; F. Illias
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 267 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.
A computational procedure for generating space-symmetry-adapted ## Ε½ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ε½ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini
The utility of the character projection operator in determining the symmetry of molecular orbitals and in the construction of hybrid bond orbitals is discussed. Examples from the author's work are mentioned. These are topics which this author discussed in detail with Jean-Louis Calais during the pas