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QCMP108. PCILO/2:Modified PCILO Method Including
Transition Metals
by Roman BoO(c,·)a, Department of Inorganic Chemistry, Slovak Technical University, Bratislava, Czechoslovakia Converted by Henry A. Kuska, Department of Chemistry, University of Akron, Akron, Ohio 44325 This program is a development of the PCILO philosophy. It can calculate the molecular energy to third order using perturbation theory. The one-electron spinless density matrix is calculated to second order. The UHF approach is used for open-shell systems. Calculations are performed on the valence s-p-d basis atomic orbitals using either the CNDO/2 or INDO approximations. At the CNDO/2 level, the system is parameterized from H through Xe (1-54).At the INDO level, it is parameterized for H through Cu (1-29). The system as it now stands can handle structures of no more than 30 atoms, 60 atomic orbitals and 30 bonds. Only two transition metal atoms can be included in a molecule. These restrictions can be overcome by increasing the appropriate DIMENSIONS. Lines of Code: 6500 FORTRAN 77 (IBM) under OS/2 |