On Tue, Nov 27, 2018 at 6:31 PM Kavitha Velappan kavitha.velappan*gmail.com <owner-chemistry*_*ccl.net> wrote:

I used B3LYP functional and for metal I us= ed def2svp basis set and for other elements 6-31g basis set.

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

Which basis set and DF did you use?

Enviado desde Outlook<http://aka.ms/weboutlook>

________________________________
De: owner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net <ow= ner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net> en nombr= e de Kavitha Velappan kavitha.velappan{=3D}gmail.com <owner-chemis= try(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*_*gm= ail.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 - Compu= tational Chemistry Laboratory

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

Email:=C2=A0m.safy*_*compchem.net

Website:=C2=A0www.compchem.net

--00000000000076952c057bb56938-- From owner-chemistry@ccl.net Wed Nov 28 22:22:01 2018 From: "Steve Williams willsd[*]appstate.edu" To: CCL Subject: CCL:G: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53560-181128161839-21746-kL9rNYBxAPqsiWoHq2Pxww++server.ccl.net> X-Original-From: Steve Williams Content-Type: multipart/alternative; boundary="000000000000c6a415057bc01bff" Date: Wed, 28 Nov 2018 16:18:21 -0500 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd^^appstate.edu] --000000000000c6a415057bc01bff Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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 resul= t > > On Tue, Nov 27, 2018 at 6:31 PM Kavitha Velappan kavitha.velappan* > gmail.com 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? >>> >>> >>> Enviado desde Outlook >>> >>> >>> ________________________________ >>> De: owner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net >>> en nombre de Kav= itha >>> Velappan kavitha.velappan{=3D}gmail.com >>> 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*_*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. >>> >>> >>> >>> -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemi= stry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7P194MB04116CC4= 7B21E14E44490B84BCD00DB7P194MB0411EURP_ >>> Content-Type >>> : >>> text/html; charset"iso-8859-1" >>> Content-Transfer-Encoding: quoted-printable >>> >>> >>> >>> >>> >>> >>> >>>

>> style=3D"font-size:12pt;color:#000000;font-family:Calibri,Helvetica,san= s-serif;" >>> dir=3D"ltr"> >>>

Dear Kavitha,

>>>

Which basis set and DF did yo= u >>> use?

>>>

Enviado desde >> id=3D"LPNoLP">Outlook
>>>

>>>

>>>
>>>
>>>

>>>

De: >>> owner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net >>> <owner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net> en nom= bre >>> de Kavitha Velappan kavitha.velappan{=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? >>>

>>>

>>>

>>> >>> >>> >> > > -- > Mohamed E. A. Safy > Research Assistant - Computational Chemistry Laboratory > Chemistry Department, Faculty of Science, Minia University, Minia 61519, > Egypt. > Email: m.safycompchem.net > Website: www.compchem.net > --000000000000c6a415057bc01bff Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

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.

-=3D This is automatically added to each message by the mailing script =3D-= http://www.ccl.net/cgi-bin/ccl/= send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.= net/spammers.txt--_000_DB7P194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411E= URP_
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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>
<p style=3D"margin-top:0;margin-bottom:0"><br>
</p>
<div id=3D"Signature">
<p>Enviado desde <a href=3D"http://aka.m= s/weboutlook" id=3D"LPNoLP">Outlook</a><br&g= t;
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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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<div class=3D"PlainText"><br>
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>
-=3D This is automatically added to each message by the mailing script =3D-= <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

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