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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 |