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124. UHFOCK: Unrestricted Hartree-Fock Program
by TorbjO(o,¼)rn Alm, Autocode AB, Stockholm, Sweden The program calculates the unrestricted SCF-molecular orbitals for pi-electron systems, making use of the Pariser-Parr-Pople approximation. Allowance is made for use of non-zero exchange integrals. The program starts with approximate charge density matrices for a- and b-spin and iterates until convergence is reached or the maximum number or iterations are performed. FORTRAN IV Lines of Code: 507 Recommended Citation: T. Alm, QCPE 11, 124 (1968). |