CCL: AIM2000 vs wfx file
- From: "Ajayakumar M R"
<mr.ajay.mr[a]gmail.com>
- Subject: CCL: AIM2000 vs wfx file
- Date: Sun, 16 Feb 2014 04:24:45 -0500
Sent to CCL by: "Ajayakumar M R" [mr.ajay.mr+*+gmail.com]
Dear Subscribers,
I was using bp86/aug-cc-pvtz-pp for optimizing a molecule that having Te
atoms. The G09 keyword was GenECP. I could optimize the molecule successfully
and wanted to generate a .WFN file for AIM2000 calculation. The G09 help told
me that " the .WFN file does not support ECP basis sets. We have
added support for this with the .WFX option, Output=WFX, but as far as I
know this is only supported with Todd Keith's AIMAll package."
Currently we don't have AIMAll software.
I wish I could generate AIM2000-contour plots (2D) for analyzing my molecule
using the same basic set that I have used for optimization. Here I am seeking
your comments to solve this issue.
Looking for your kind words.
Thanking you,
Dr. Ajayakumar M R
School of Physical Sciences
Jawaharlal Nehru University,
New Delhi-110067
India.
Contact: +91 9868637382
E-mail : mr.ajay.mr{=}gmail.com