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UM Chemistry/Software/AOMix Description and Instructions

AOMix Description and Instructions

AOMix is a user-friendly Windows software package for molecular orbital (MO) analysis and spectra simulation from results obtained from the following software packages: ADF, GAMESS, Gaussian, HyperChem, Jaguar, MOPAC, Q-Chem, Spartan, and ZINDO. AOMix is under the active development of Dr. Serge Gorelsky of the University of Ottawa.

We have a site license at the University of Memphis for the AOMix Suite of programs. If you are a researcher at the University of Memphis and would like to obtain a copy of this program, please contact Dr. Charles Edwin Webster with a request for the AOMix Software.

The site license permits users to run the SOFTWARE on the computers at this institution (THE UNIVERSITY OF MEMPHIS). Users must include a proper citation (see the manual or the website) in any publications and presentations where the user utilized or reported the data which the user obtained using the SOFTWARE.

The user shall not:
  1. Sell, rent, lease, distribute, or transfer all or part of the SOFTWARE or any rights granted hereunder to another person, organization, institution or company;
  2. Modify, reverse engineer, decompile, or disassemble the SOFTWARE;
  3. Remove or modify any notices, labels, or marks from the SOFTWARE or Documentation.

Programs included in the AOMix Suite of programs:
  • AOMix
    AOMix is a program for the molecular orbital (MO) and electron population analysis. It calculates the MO compositions in terms of the constituent chemical fragments (you can specify them as atoms, groups of atoms, atomic orbitals, fragment molecular orbitals, groups of atomic orbitals, etc.) in the molecule or atom. It can calculate Mayer, Löwdin, and Wiberg bond orders.
  • AOMix-CDA
    AOMix-CDA can generate a wave function of a multi-fragment molecular system from the fragment wave functions and can perform the analysis of MO compositions in terms of fragment molecular orbitals, perform Frenking's charge decomposition analysis (CDA), and perform Morokuma's energy decomposition analysis (EDA).
  • AOMix-L
    AOMix-L can calculate the Wiberg bond order indices and the Mayer bond orders between molecular fragments and performs Löwdin population analysis.
  • AOMix-S
    AOMix-S generates total, partial, and overlap population density-of-states (DOS) plots.
  • ALP-Vibro
    ALP-vibro is a program for visualization/animation of molecular vibrations computed by Gaussian 98 and Gaussian 03.
  • RedS
    RedS is a program for output parsing, atomic coordinate conversion, and vibrational and geometry optimization data manipulation.
  • SWizard
    SWizard is a program for postprocessing of spectral data.

Please visit the AOMix Home Page for a complete description of the programs included in the AOMix Suite of programs.

  Department of Chemistry, The University of Memphis | 213 Smith Chemistry Bldg, Memphis, Tennessee  38152-3550
phone 901.678.2621 | fax 901.678.3447