Semiempirical Extended Hartree–Fock LCAO Crystal Orbital Method
- 1 March 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (5), 2259-2261
- https://doi.org/10.1063/1.1673294
Abstract
The extended Hartree–Fock method in its semiempirical LACO form has been extended for the treatment of the delocalized electrons of a finite linear chain containing an arbitrary number of orbitals within the elementary cell. The formalism leads to two coupled matrix equations. A method for numerical solution of these equations is outlined in the paper.
Keywords
This publication has 3 references indexed in Scilit:
- Different Orbitals for Different Spins in an Infinite Chain of Hydrogen AtomsPhysical Review B, 1969
- Semiempirical SCF LCAO crystal orbital calculation of the energy band structure of the homopolynucleotidesJournal of Molecular Spectroscopy, 1968
- Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional CasePhysical Review B, 1967