Semiempirical Extended Hartreendash;Fock LCAO Crystal Orbital Method

摘要

The extended Hartreendash;Fock method in its semiempirical LACO form has been extended for the treatment of the delocalizedpgr;electrons of a finite linear chain containing an arbitrary number ofpgr;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.