On Thu, Nov 29,= 2018 at 10:18 AM Steve Williams willsd[*]a= ppstate.edu <owner-chemis= try(!)ccl.net> wrote:

Aimall is an alternative to aim2000, and like aim2000 it is not f= ree, 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 using to g= enerate your wfn file, so I will assume it is Gaussian, as it usually is wh= en 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 transitio= n metals, but uses an ECP for atoms beyond Kr. AIM analysis can fail when E= CPs are used since the wavefunction and hence the density computed > fro= m it is likely to be discontinuous near the metal nucleus where the effecti= ve core potential is used. The Dgauss DGDZVP all electron basis set include= d in Gaussian might be a useful alternative for all of the atoms in your mo= lecule....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=C2=A0your files as wfx=C2= =A0formate and let us know the result

<= div dir=3D"ltr">On Tue, Nov 27, 2018 at 6:31 PM Kavitha Velappan kavitha.ve= lappan*gm= ail.com <owner-chemistry=C3=8Cl.net> wrote:
=
I used B3LYP functional an= d 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,<= br>
Which basis set and DF did you use?

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

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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
Research Assistant - Computational Chemistry Laboratory
Chemistry Department,=C2=A0<= span style=3D"font-size:12.8px">Faculty of Science, Minia University, Minia= 61519, Egypt.
Email:= =C2=A0m.safycompc= hem.net
Website:=C2=A0www.compchem.net