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546. PCILO3: Perturbative Configuration Interaction
(Version 3) (IBM 3090 Version)
by Roman BO(o,·)ca, Department of Inorganic Chemistry,
Slovak Technical University, Bratislava, Czechoslovakia
Converted by R. Farren, Department of Chemistry,
Indiana University, Bloomington, Indiana 47405
This program has been vectorized for use on the IBM
3090 with Vector Facility and makes extensive use of
the ESSL (Engineering and Scientific Subroutine
Library).
PCILO3 represents the continued development of program
QCPE 390. As with QCPE 390, this system is a
development of the PCILO philosophy of Pullman et al.
Calculations are performed on the valence s-p-d atomic
basis set. The CNDO/2 and INDO approximations to the
Hamiltonian are both available. Open-shell systems are
treated by the UHF approach.
This system is parameterized from H through Xe (1-54)
at the CNDO level and from H through Cu (1-29) at the
INDO level.
The changes included in this version are as follows:
1. Geometry optimization (non-gradient)
2. The molecular energy is calculated to 3rd
order by perturbation theory.
3. The one-electron spinless density matrix is
calculated to 2nd order.
4. This version handles up to 55 atoms, 70
orbitals and 55 bonds.
IBM FORTRAN (Version 2.2 PUT8801)
Lines of Code: 17,000
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