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600. PRODEN: A New Electron Density Analysis Program
by Dimitris K. Agrafiotis, Brian Tansy and Andrew
Streitwieser, Department of Chemistry, University of
California, Berkeley, California 94720
PRODEN is a set of VAX/VMS FORTRAN-77 routines that
calculate planar, projected and finite projected
density grids from ab initio wave functions, supplied
by GAUSSIAN-86 checkpoint files. The projected density
function can be partitioned into atomic regions by
contours of minimum density and integrated to obtain
integrated projected populations. The method is fast
and serves as a valuable alternative to the
computationally intense virial partitioning scheme
developed by Bader and his co-workers, for planar or
nearly-planar systems. Because it compresses the total
electron density on a two-dimensional grid, it is ideal
for graphical representation and simplifies qualitative
electron density analyses and charge difference
studies.
The program handles RHF and UHF wavefunctions and
supports s, p and d shells. If symmetry is present, it
can be utilized to reduce computation time. The
projection can be carried out along any of the three
Cartesian axes, and, in addition to the total electron
density, HOMO, LUMO, individual MO, alpha, beta, and
spin polarization densities can be projected and
integrated.It requires minimal input and user
interaction and is accompanied by a set of VMS command
procedures for interactive and batch processing.
NOTE:Due to the extensive file structure of this
system it is being delivered in VAX COPY (ANSI D)
format only.
To make use of this system you must have access to
the GAUSSIAN 86 NTRAN library and therefore
GAUSSIAN 86.
Lines of Code: 7366
VAX/VMS FORTRAN-77
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