Dear Dr. Ajayakumar,

As you ment= ioned, the only software that supports auxiliary basis functions is AIMAll.= You have no choice unfortunately. AIM2000 neither supports auxiliary basis= functions nor g-functions; though, you will have no problem with that sinc= e you are working with aug-cc-pvtz basis set.

Good luck,

Cina

-------= -----------------------------------------------------------------------

Cina Foroutan-Nejad,= PhD

National Cen= ter for Biochemical Researches,

Masaryk University, Brno,

Czech Republic

https://muni.academia.edu/CinaForoutan= Nejad

On Sunday, 16 = February 2014, 18:16, Ajayakumar M R mr.ajay.mr ~ gmail.com <owner-chemi= stry++ccl.net> wrote:

=
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 molec= ule that having Te
atoms. The G09 keyword was GenECP. I could optimize = the molecule successfully
and wanted to generate a .WFN file for AIM200= 0 calculation. The G09 help told
me that " the .WFN file does not suppo= rt ECP basis sets. We have
added support for this with the .WFX op= tion, Output=3DWFX, but as far as I
know this is only supported with Tod= d Keith's AIMAll package."
Currently we don't have AIMAll software.
<= br>I wish I could generate AIM2000-contour plots (2D) for analyzing my molecule
using the same basic set that I have used for optimization. H= ere I am seeking
your comments to solve this issue.
Looking for your= kind words.

Thanking you,
Dr. Ajayakumar M R
School of Physic= al Sciences
Jawaharlal Nehru University,
New Delhi-110067
India.Contact: +91 9868637382
E-mail : mr.ajay.mr[]gmail.com

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