Subject: charge decomposition analysis with AOMix-CDA

From: "S.I.Gorelsky" <gorelsky(at)stanford.edu>
Date: Tue, 27 Apr 2004 15:53:18 -0700 (PDT)

Hello,
the update for AOMix-CDA is available.

AOMix-CDA performs the MO decomposition analysis in terms of fragment
molecular orbitals (FMOs) and calculates the amount of electron donation,
back-donation and repulsion between molecular fragments (based on
the idea of G. Frenking and co-workers). For ZDO (zero differential
overlap) calculations, AOMix-CDA employs another scheme (to be published)
to calculate donation and back-donation between molecular fragments).

AOMix-CDA can be used for both spin-restricted and spin-unrestricted
calculations. You can also process "mixed type" calculations such as, for
example, the whole molecule is treated at the spin-unrestricted level
while one or all of the molecular fragments are treated at the
spin-restricted level.

The number of fragments is not limited to two. In the current version, the
limit is set to 9. However, this is a rather artificial limitation and
can be removed, so that the program would handle more fragments.

AOMix-CDA can process HF/DFT wavefunctions from
    ADF 200x
    GAMESS (US)
    Gaussian 98/03
    Jaguar 3.x-5.x calculations
and semiempirical ZDO wavefunctions from
    Gaussian ZINDO
    HyperChem
    Spartan
    Zerner's ZINDO
    and CNDO/INDO (J. Reimers) calculations.

For more information, please visit

http://www.stanford.edu/~gorelsky/software/aomix-s/

With best regards,

S. Gorelsky

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 Dr S.I. Gorelsky, Department of Chemistry, Stanford University
 Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA
 Phone: (650) 723-0041. Fax: (650) 723-0553.
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