Semi-Empirical Modeling

Under Linux/Unix



Extended-Hueckel ICON-EDit (MS-DOS) | EHT Source
ICON-EDiT is a FORTRAN program package that performs extended-Hueckel and oscillator strength calculations on molecules.
EHT contains three Fortran programs for Extended Huckel calculations: forticon8.f, prehuckel.f and psi1eht.f.

Huckel-MO-Calculator MS-DOS
This link contains a large number of instructional programs.

mobosol Source
This directory contains the source code and manuals for MOBOSOL. This code has been modified to emulate AMSOL calculations and can perform solvation calculations as described in Cramer and Truhlar, 1991, JACS, 8305. It has been further modified to perform NBO analysis. NBO is run by default and will be printed if the last card reads
Keywords can be placed between the $NBO $END cards as for NBO in G90 calculations.

mopac6 Win95/NT | Source
The second link also contains the source for ampac21.

mopac7 Linux | Linux | Windows (Winmopac7.21) | Windows (Winmopac7.21) | Source | Source | SourceForge
A general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. The semi-empirical Hamiltonians MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with resperivative with respect to molecular geometry. Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. For studying chemical reactions, a transition state location rotion state location routine and two transition state optimizing routines are available.