|
585. MAGOPS: One-Electron Operator Program
by C. E. Dykstra and J. D. Augspurger, School of Chemical Sciences, University of Illinois, Urbana, Illinois 61801 This program generates matrix representations of one- electron operators for Gaussian basis functions. It can generate the representation of any operator which can be defined by the appropriate choice of parameters in the general operator and is open-ended with respect to the parameters kx, ky, kz, lx, ly, lz, mx, my, mz, nx, ny, nz. Individual operators can be combined to form composite operators. If a one-electron density matrix is available, the program can evaluate expectation values as well. The input to this system is CODEWORD driven. For the user to test this program adequately, two binary input files are included on the distribution tape. This system will be distributed in VAX COPY format, but the source code can easily be adapted to any computer with a 32-bit architecture. FORTRAN 77 Lines of Code: 1417 |