CCL:G: aim 2000 and wfn,wfx files -reg
- From: Antonio Chana <achana() iqfr.csic.es>
- Subject: CCL:G: aim 2000 and wfn,wfx files -reg
- Date: Wed, 13 Jul 2011 11:30:59 +0200
Sent to CCL by: Antonio Chana [achana%iqfr.csic.es]
Hi Nichodemus,
Make sure you put the .wfn file name at the end of the gaussian input,
leaving a blank line between the end of your input and the file name.
Besides I always use out=wfn instead of output and it usually works in
providing a wfn file suitable for AIM2000.
Regards,
Antonio
El 13/07/2011 7:17, Nichodemus Mariaarockiam mnichodemus()yahoo.com
escribió:
Sent to CCL by: "Nichodemus Mariaarockiam" [mnichodemus+/-yahoo.com]
Hi researchers, i just want to use AIM 2000.while using the keyword output=wfn
in G03,link become broken and i dont get the proper wfn files.
then,i convert the .chk files into .fchk files and fed into aim which also not
works.even i open the converted wfn files, the dialouge shows "not a
compatible traditional aim file".what is the proper way of generating and
using wfn files in AIM2000.Thanks in advance.
Nichodemus.M>
--
Antonio Chana, Ph.D.
Investigador contratado
Departamento de Estructura, Energía y Reactividad Química
INSTITUTO DE QUIMICA-FISICA "ROCASOLANO"
Consejo Superior de Investigaciones Científicas
Serrano 119 , E-28006 Madrid (Spain)
Telf.: +34 91 5619400 Ext 1213
Fax.: +34 91 5642431