THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Roman BO(o,y)ca, Department of Inorganic Chemistry, Slovak Technical University, Bratislava, Czechoslovakia

This program 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 which are 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. FORTRAN IV (IBM) Symbolic Cards: 15,770