THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by E. Pretsch and J. Bendl, ETH, Zrich, Switzerland

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 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 (1-19).

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 (CDC) (NOS operating system) Lines of Code: 6232