|
459. RPAC: Electronic Excitation Properties in the
Random Phase Approximation
by Thomas D. Bouman, Department of Chemistry, Southern
Illinois University, Edwardsville, Illinois 62026; and
Aage E. Hansen, Bjírn Voigt and Sten Rettrup,
Department of Physical Chemistry, H. C. írsted
Institute, DK-2100 Copenhagen í, Denmark
Program RPAC is a post-SCF package designed to compute
electronic excitation energies, oscillator and rotatory
strengths in the random phase approximation (RPA).
Either canonical or localized MOs may be used, and
either singlet or triplet excitations may be computed.
Program options include Foster-Boys and intensity
localization of MOs TDA and A B methods of computing
excitations, an arbitrary list of particle-hole
excitations in the basis, and analysis of charge
rearrangements and transition densities. This verison
of the program will handle up to 70 MOs and 1225
particle-hole excitations in the RPA.
Subroutines necessary to modify GAUSSIAN 76 (QCPE 391)
to interface with Program RPAC are included on the
tape. A copy of QCPE 391 should be acquired for ease
of installing RPAC, but detailed instructions are
provided for constructing an interface to a different
SCF package.
This is an IBM version, but most of the modifications
necessary to produce a CDC version are indicated by
COMMENT cards. RPAC is written in FORTRAN IV, with the
exception of several short ASSEMBLY-language routines
to unpack integral labels and suppress exponent
underflow messages.
_________
Reference:
T. D. Bouman, Aa. E. Hansen, B. Voigt and S. Rettrup,
Int. J. Quantum Chem., 23, 595 (1983).
FORTRAN IV (IBM/CDC)
Lines of Code: 10,036
| 
