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;
 the Lowdin population analysis (LPA);
 calculation of atomic/fragment total and free valence indices, twocenter (Wiberg, Lowdin, and Mayer), and three, four, five and sixcenter bond orders;
 probing of molecular orbital contributions to bonding using orbital occupancyperturbed Mayer bond orders (OOPBOs);
 calculation of the eigenvalues and eigenvectors of the AO overlap matrix;
 recovering of converged wave functions for Gaussian calculations (using the GUESS=CARDS option).
For spinunrestricted calculations, the program projects betaspin molecular orbitals on to alphaspin molecular orbitals and prints the corresponding alpha and betaspin orbital overlap matrix;
 the MO analysis for molecular systems with large number of fragments, automatic s, p, d, f (etc.) orbital breakdown for atoms,
densityofstates plots (TDOS, PDOS, OPDOS), and a script for Gaussian CUBE file generation;
 calculation of empirical dispersion corrections to DFT energies;
 FO option:
 the MO analysis in terms of fragment molecular orbitals (FOs),
 the charge decomposition analysis (CDA),
 energy decomposition analysis (EDA, MorokumaZiegler),
 calculation of chargetransfer integrals and site energies (electron and hole transport properties),
 the construction of orbital interaction diagrams, and
 setting up wave function calculations for molecular systems using fragment wave functions as an initial guess;

CONTACT INFORMATION:
Dr. S. I. Gorelsky
