Announcement For The Computational Chemistry Community Release of RPAC 11.0 RPAC Molecular Properties Package, Version 11.0 (1996) University of Copenhagen, Denmark, 1996. Thomas D. Bouman, Aage E. Hansen, Keld L. Bak Thomas B. Pedersen and Robert A. Kirby
Copyright 1996 by Aage E. Hansen, Department of Chemistry,
H.C. Orsted Institute
University of Copenhagen,
DK-2100 Copenhagen, Denmark

Abstract Program RPAC is a post-SCF package that computes electronic excitation and response properties in first-order (RPA/CHF) and second-order (SOPPA/SOLO) linear response theory. Electronic excitation properties include transition energies, oscillator and rotatory strengths, rotatory strength tensors, transition densities and excitation charge rearrangements. Electronic ground state response properties include nuclear magnetic shielding tensors, atomic polar and axial tensors for vibrational circular dichroism (CHF level only), and static and dynamic dipole polarizabilities. It provides analyses in molecular structural terms (not implemented for rotatory strength tensors) and output for graphic displays. Routines for graphical displays are included as stand alone programs in the distribution package. As a post-SCF package, RPAC 11.0 must be interfaced to an appropriate SCF program and it is assumed that such SCF packages are operated under proper license.

Distribution Policy RPAC 11.0 is distributed free of charge and is ported onto a number platforms. The user is provided with source code, test files, and manual. To obtain a copy of RPAC 11.0, e-mail to Dr. Aa. E. Hansen at aaeh@rpac.ki.ku.dk and request the appropriate release form. When this form has been signed by the user and a responsible officer then ftp site information will be provided which will permit one to obtain RPAC 11.0.