CCL:G: AIM analysis - Error in CO-value. How to solve it?



Aimall is an alternative to aim2000, and like aim2000 it is not free, for molecules with more than about 10 atoms. 

But I think there is a potential problem that is deeper than software choice. You do not mention the code you are using to generate your wfn file, so I will assume it is Gaussian, as it usually is when unstated. It probably makes a difference what the metal atom is in your molecule. The def2svp basis i think is all electron for first row transition metals, but uses an ECP for atoms beyond Kr. AIM analysis can fail when ECPs are used since the wavefunction and hence the density computed > from it is likely to be discontinuous near the metal nucleus where the effective core potential is used. The Dgauss DGDZVP all electron basis set included in Gaussian might be a useful alternative for all of the atoms in your molecule....it cannot have discontinuity near nuclei and is pretty fast when used with density fitting.
Steve Williams

On Wed, Nov 28, 2018, 3:26 PM Mohamed Safy m.safy[#]compchem.net <owner-chemistry[#]ccl.net wrote:
You can try to export your files as wfx formate and let us know the result

On Tue, Nov 27, 2018 at 6:31 PM Kavitha Velappan kavitha.velappan*gmail.com <owner-chemistryÌl.net> wrote:
I used B3LYP functional and for metal I used def2svp basis set and for other elements 6-31g basis set.

On Tue, Nov 27, 2018, 7:12 PM Satur Calvo Losada asenruhup%hotmail.com <owner-chemistry~~ccl.net wrote:
Dear Kavitha,

Which basis set and DF did you use?


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Enviado: martes, 27 de noviembre de 2018 10:03
Para: Calvo-Losada, Saturnino
Asunto: CCL: AIM analysis - Error in CO-value. How to solve it?


Sent to CCL by: "Kavitha  Velappan" [kavitha.velappan*_*http://gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">gmail.com]
I have optimized the structure of a metal complex. I have also done
wavefunction calculation. When I try to open the .wfn file I am getting the
following message "error in CO-value". Also suggest a free and user-
friendly software that would be an alternative to AIM2000.



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Sent to CCL by: &quot;Kavitha&nbsp; Velappan&quot; [kavitha.velappan*_*gmail.com]<br>
I have optimized the structure of a metal complex. I have also done <br>
wavefunction calculation. When I try to open the .wfn file I am getting the <br>
following message &quot;error in CO-value&quot;. Also suggest a free and user-<br>
friendly software that would be an alternative to AIM2000.<br>
<br>
<br>
<br>
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--
Mohamed E. A. Safy
Research Assistant - Computational Chemistry Laboratory
Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.