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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section03
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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
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