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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).
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