• AOMix: software for molecular orbital and electron population analysis. It allows

  • the population analysis per molecular orbital and condensed Fukui functions
  • analysis of overlap populations between molecular fragments,
  • AOMix-CDA: the MO analysis in terms of fragment molecular orbitals (FOs), the charge decomposition analysis (CDA), energy decomposition analysis (Morokuma), the construction of MO interaction diagrams, Green function calculations, G_ij(E), and setting up wave function calculations for small or large molecular systems using fragment wave functions as an initial guess;
  • AOMix-L: the Lowdin population analysis (LPA) and the calculation of atomic/fragment total and free valence indices, two-center (Wiberg, Lowdin, and Mayer), and three- and four-center bond order indices. The program can be used to calculated the eigenvalues and eigenvectors of the AO overlap matrix; recover the converged wave function guess for Gaussian calculations (using the GUESS=CARDS option). For spin-unrestricted calculations, the program projects beta-spin molecular orbitals on to alpha-spin molecular orbitals and prints the corresponding overlap matrix;
  • AOMix-S: the MO analysis for large molecular systems with large number of fragments, automatic s,p,d,f orbital breakdown for atoms, density-of-states plots (TDOS, PDOS, OPDOS), and a script for Gaussian CUBE file generation.

• ALP-Vibro: animation of molecular vibrational modes.

• RedS: the atom coordinate manupulation software and the Gaussian 98, Gaussian 03 output file parser.

• SIG-JK: software for calculation of Coulomb and exchange integrals (HyperChem 4.x-7.x).

• SWizard: software for spectral convolutions (electronic, Raman, IR).

• U2WIN: software for formatting UNIX ASCII text files for MS-DOS / MS-Windows.

Thank you for your support!
If your company is interested to sponsor the AOMix project development, please contact S. Gorelsky (see the contact information below).

If you would like to have your e-mail address on the AOMix e-mail list, please fill your name and e-mail address in the form below: First Name: Last Name (Surname): Institution / Company: E-mail:

CONTACT INFORMATION: Dr. S. I. Gorelsky, Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5, CANADA Fax: +1 (613) 562-5170 Phone: +1 (613) 562-5800 ext. 6353

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All contents copyright © 1997-2008 S. I. Gorelsky
Last updated: April 2008