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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
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