Re: CCL:Viewing diffuse orbitals

[Gijs Schaftenaar <schaft|at|cmbi.ru.nl>]

 Dear Nicolas Ferre,
 What i would do, is calculate the electron density on a 3D grid with
 a basis-set including the diffuse functions and a basis set without.
 Then look at the difference density between both. This is all possible
 with molden (see section Basisset Differ., buttons "Write Grid",
 "Read Grid" -> subtract).
 Best Regards,
 Gijs Schaftenaar
 Author of Molden
     +----------------------------+-----------------------------------+
       Gijs Schaftenaar, Dr.      | CMBI
       Email: schaft|at|cmbi.ru.nl   | Radboud University of Nijmegen
       URL  : http://www.cmbi.ru.nl/staff/schaft.html
       Tel. : +31 24 3653388      | Toernooiveld 1
       Fax  : +31 24 3652977      | 6525 ED Nijmegen, The Netherlands
     +----------------------------------------------------------------+
 On Wed, 4 May 2005, [ISO-8859-1] Nicolas Ferré wrote:
>  Date: Wed, 04 May 2005 16:32:38 +0200
>  From: "[ISO-8859-1] Nicolas Ferré"
>  <nicolas.ferre|at|up.univ-mrs.fr>
>  To: CCL posting <chemistry|at|ccl.net>
>  Subject: CCL:Viewing diffuse orbitals
>  Dear ccl,
> I am looking for an orbital viewer, with special interest on very
>  diffuse
>  functions, actually Rydberg-type orbitals obtained from a molcas job. I
>  just
>  tried molden, without luck. Maybe I am missing a trick with molden, but
>  I
>  don't believe that there exists a zoom in molden's orbital mode.
>  --
>  ***********           Dr. Nicolas Ferre'           ***********
>  Laboratoire de Chimie Theorique et de Modelisation Moleculaire
>  UMR 6517 - CNRS Universites Aix-Marseille             Case 521
>  Centre de Saint-Jerome      13397 - Marseille Cedex 20, France
>  Tel : (+33)4.91.28.27.33              Fax : (+33)4.91.28.87.58
>        http://www.up.univ-mrs.fr/wsrep/ctheo/lctmm.html
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