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580. MELDF: Gaussian-Based System for AB Initio
Calculations
by E. R. Davidson, Department of Chemistry, Indiana University, Bloomington, Indiana 47405 MELDF is a system of interrelated programs (see below) for doing both Hartree-Fock and post-Hartree-Fock calculations for spectroscopic energies and properties of the excited states of molecules. The separate programs and their respective functions are as follows: 1.SINTGaussian Integral/Pseudo- Potential Program 2.SYMTRN Integral Symmetrizing Program 3.USORT Integral Sorting Program 4.RHFSCF Restricted Hartree-Fock SCF Program 5.TRNXIntegral Transformation Program 6.SORTIN Integral Presorting Program 7.CISTAR CI/Perturbation Theory Program 8.RTSIM Large Matrix Eigenvalue/Eigenvector Program 9.VARPT Variational PT/MR Linearized Coupled Cluster Program 10.MOLINT Properties Program for SCF/CI Wavefunctions 11.TMOMOrthogonal Orbital Transition Moment Program 12.OCCUP Spin and Charge Population Analysis Program 13.SPNORB One-Electron Spin-Orbit Program 14.PES Calculates the Hole Amplitude for (N,N-1) Systems 15.MOMAVPLT Plots Angle-Averaged Orbital Momentum 16.MOPLOT Orbital Integration and Plotting Program 17.SPNSPN Spin-Spin Matrix Generator Program 18.ZFDIAG Program to Obtain the Zero Field Parameters 19.READxx Utility Program for Reading the Files Produced by MELDF FORTRAN 77 (IBM 3090/VM) Lines of Code: 150,000 |