[molpro-user] Molpro and QTAIM

Zork Zou zorkzou at yahoo.com.cn
Wed Sep 29 22:26:58 BST 2010

Hi Vadim,
The Molden2AIM program can do it only if you have generated a Molden file using Molpro.

--- On Wed, 9/29/10, Vadim Bataev <v.a.bataev at gmail.com> wrote:

From: Vadim Bataev <v.a.bataev at gmail.com>
Subject: [molpro-user] Molpro and QTAIM
To: molpro-user at molpro.net
Date: Wednesday, September 29, 2010, 6:52 AM

Dear all,
Does anyone know how to generate the WFN file from Molpro
output/temporary files for further QTAIM analysis by AIMAll package?
This option would be greatly appreciated!

Vadim Bataev
   Laboratory of Molecular Spectroscopy
   Department of Chemistry
   Moscow State University
   Leninskie Gory
   119991 Moscow

Fax:     7(495) 939-36-89
E-mail: lant at phys.chem.msu.ru
           v.a.bataev at gmail.com
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