A diagrammatic method for a mixed valence hamiltonian
✍ Scribed by da Rosa Simões, A.S.; Iglesias, J.R.
- Book ID
- 121944180
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 123 KB
- Volume
- 31-34
- Category
- Article
- ISSN
- 0304-8853
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📜 SIMILAR VOLUMES
A diagrammatic valence bond method based on Rumer-Pauling rules for configuration interaction calculations is described. The advantages of this method are that it is simple and flexible and is expected to be computationally efficient as the basis functions can be coded as increasing integers. Evalua
The valence effective Hamiltonian method has been applied to the calculation of the electronic structures of molecular fragments. With increasing fragment size, charge densities and isolated orbital energies rapidly converge to those determined from a full molecule calculation.
A consistent use of the spectral representation is made to develop an effective Hamiltonian for molecular calculations in which only active electrons are dealt with, keeping other electrons frozen. The effective Hamiltonian is prepared without invoking any parameter fitting and adjusting procedures.