THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by M. Sana, Université Catholique de Louvain, Laboratoire de Chimie Quantique, Place Louis Pasteur 1, 1348 Louvain-la-Neuve, Belgium

This program computes the first-order density matrices and the associated spin-natural and natural orbitals from a CI wave function which is a pure spin-state. It also computes the atomic natural density matrices. It is written in order to be easily interfaced with any CI program and to minimize the requested operations if we are interested in more than one CI expansion (in a given SCF basis set).

FORTRAN IV (IBM) Lines of Code: 1000