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390. PCILO2:Modified PCILO2 Method Including
Transition Metal Compounds
by Roman BO(o,y)ca, Department of Inorganic Chemistry, Slovak Technical University, Bratislava, Czechoslovakia 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. FORTRAN IV (IBM 360/370) Lines of Code: 6311 Recommended Citation: R. BO(o,y)ca, QCPE 13, 390 (1981). |