Subject: deformation density

From: Armin Wagner <[email-masked]>
Date: Mon, 25 Jun 2001 15:21:39 +0200 (CEST)

Hi all,

I'm looking for a program which can generate deformation
densities from theoretical wavefunctions. This concept is originated in
crystallography to generate a difference map of a "real" (experimental or
theoretical) electron density and the density of a hypothetical
promolecule (consisting of non deformated spherical atoms).

The programs I know to do this job for theoretical wavefunctions are
molden and an in-house solution which are both restricted to HF
wavefunctions and rather low basis sets.

Does anybody know other programs?

Thanks,

  Armin

*-----------------------------------------------------------------------------*
| Armin Wagner                              [email-masked]      |
|                                           www.chemie.fu-berlin.de/~ahwagner |
| Freie Universitaet Berlin                                                   |
| Institut fuer Kristallographie, R 111                                       |
| Takustr. 6                                     Tel.: 030/838-52354          |
| 14195 Berlin                                   Fax:  030/838-53464          |
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