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284. MOPLOT: A Computer Program for the Study of
Electron Distribution
by D. L. Lichtenberger, University of Illinois, Champaign-Urbana, Illinois 61801 and R. F. Fenske, University of Wisconsin, Madison, Wisconsin 53706 This offering consists of programs MOPLOT and SCRATCH. MOPLOT is the main program. It computes and displays an electron distribution for any function which is expanded in either Slater-type or Gaussian-type basis functions. The program is designed to handle easily large numbers of basis functions and function positions, with optional local coordinate systems for each function. Core functions are given special treatment.Also, any mapping plane may be investigated. The distributions of both orbital wave functions and orbital densities may be computed. The total electron density distributions may be computed by either of two methods, depending on which is more efficient for a particular problem. The input and output are kept to a minimum, although a large number of options is offered by the program which allows it to be versatile and flexible. The program has an especially attractive feature in that the computational demands for producing a particular map may be reduced to any level at which the results are deemed sufficiently precise, thus eliminating unnecessary computational effort. The resultant computed electron distributions are in suitable form for further numerical analysis. The program is written in high- level computer language, uses few subroutines, and includes many COMMENT cards. Adaptation of this program to other computers or other applications should be straightforward. SCRATCH is a plotting program. As plotting programs tend to be very installation-oriented, QCPE did not test SCRATCH. It is being included for information only. FORTRAN IV (UNIVAC) Lines of Code: 2400 Recommended Citation: D. L. Lichtenberger and R. F. Fenske, QCPE 11, 284 (1975). |