Abstract
A new computer realization of the LCAO Hartree—Fock crystal orbital method using contracted Gaussian orbitals is reported. All integrals over the atomic orbitals are calculated explicitly within a finite interaction range. No approximation with respect to exchange is used. The spin-unrestricted Hartree—Fock-type crystal orbital formalism has been programmed, too. Both programs are limited to quasi one-dimensional systems at present, provide nevertheless a useful tool for the theoretical investigation of the electronic structure of simple polymers and one-dimensional models of solids. Basic information on both programs is documented.
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