Aimall is an alternative to aim2000, and like aim2000 it = is not free, for molecules with more than about 10 atoms.=C2=A0

But I think there is a potential problem = that is deeper than software choice. You do not mention the code you are us= ing to generate your wfn file, so I will assume it is Gaussian, as it usual= ly 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 t= ransition metals, but uses an ECP for atoms beyond Kr. AIM analysis can fai= l 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 effe= ctive core potential is used. The Dgauss DGDZVP all electron basis set incl= uded 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 wh= en 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=C2=A0your files as wfx=C2=A0formate and let us know the resul= t

On Tue, Nov 27, 2018= at 6:31 PM Kavitha Velappan kavitha.velappan*gmail.com <owner-chemis= try=C3=8Cl.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 asenruh= up%hotm= ail.com <owner-chemistry~~ccl.net wrote:
Dear Kavitha,

Which basis set and DF did you use?

Enviado desde Outlook<http://aka.ms/weboutlook&= gt;

________________________________
De: owner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net <owner-chemistry+asenruhup=3D=3Dhotmail.c= om(a)ccl.net> en nombre de Kavitha Velappan kavitha.v= elappan{=3D}gmail.com <owner-chemistry(a)ccl= .net>
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=C2=A0 Velappan" [kavitha.velappan*_*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 us= er-
friendly software that would be an alternative to AIM2000.

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<p style=3D"margin-top:0;margin-bottom:0">Dear Kavitha,<= /p>
<p style=3D"margin-top:0;margin-bottom:0">Which basis set a= nd DF did you use?</p>
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=C2=A0<owner-chemistry(a)ccl.net><br> <b>Enviado:</b> martes, 27 de noviembre de 2018 10:03<br>=
<b>Para:</b> Calvo-Losada, Saturnino <br>
<b>Asunto:</b> CCL: AIM analysis - Error in CO-value. How to so= lve it?</font>
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Sent to CCL by: "Kavitha  Velappan" [kavitha.vel= appan*_*gmail.com]<br>
I have optimized the structure of a metal complex. I have also done <br&= gt;
wavefunction calculation. When I try to open the .wfn file I am getting the= <br>
following message "error in CO-value". Also suggest a fre= e and user-<br>
friendly software that would be an alternative to AIM2000.<br>
<br>
<br>
<br>
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Mohamed E. A. Safy

Resea= rch Assistant - Computational Chemistry Laboratory

Chemistry Department,=C2=A0Faculty of Science, Minia University, Minia 61519, Egypt.=

Email:=C2=A0m.safycompchem.net

Website:=C2=A0www= .compchem.net