Serge Gorelsky ||
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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, two-center (Wiberg, Lowdin, and Mayer), and three-, four-, five- and six-center bond orders;
- probing of molecular orbital contributions to bonding using orbital occupancy-perturbed 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 spin-unrestricted calculations, the program projects beta-spin molecular orbitals on to alpha-spin molecular orbitals and prints the corresponding alpha- and beta-spin orbital overlap matrix;
- the MO analysis for molecular systems with large number of fragments, automatic s, p, d, f (etc.) orbital breakdown for atoms,
density-of-states 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, Morokuma-Ziegler),
- calculation of charge-transfer 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;
SWizard: software for spectral convolutions (electronic, Raman, IR).
U2WIN: software for formatting UNIX ASCII text files for MS-DOS / MS-Windows.
All contents copyright © 1997-2014 S. I. Gorelsky
Last updated: February 2014