Subject: Mulliken pop. analysis of MOs

From: Marketa Ludmilla Munzarova <[email-masked]>
Date: Wed, 5 Jul 2000 08:52:11 +0200 (CEST)

Dear computational chemists,

I am interested in analyzing the composition of optimized
molecular orbitals from a Gaussian98 output. The MO coefficients
can be found easily, but I would like to perform a Mulliken
population analysis ot the optimized MOs.
However, the IOPs in link 601 do offer only Mulliken analysis of the
_total_ electron density. It seems to me that the only possibility
to get MOs analyzed is to code the Mulliken analysis myself,
using optimized MO coefficients and the overlap matrix.
But maybe there is still an IOP option in the Gaussian which does
this automatically?

                             Thank you in advance for your help,

                                       Marketa Munzarova

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Marketa Ludmila Munzarova
Faculty of Science, Masaryk University Brno
e-mail: [email-masked]
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From: "art'" <[email-masked]>
Date: Wed, 05 Jul 2000 14:19:08 -0700

Hi, CCLers,

There is lack of formation about CUBE in the help of Gaussian.
These are files with data of MO or density information in 3D lattice. What kind of
soft can visualise Cube files? How they should be interpreted or analized?
Any information concerning that is wellcome.

I will summurise

A.Ziemys
*Vytautas Magnus Universitu            Ins. of Biochemistry
  Dept. of Biology                             Lab. of Enzymatic chemistry
  Vileikos 8                                       Mokslininku 12
  LT-3035, Kaunas                           Vilnius
  Lithuania                                         Lithuania