From owner-chemistry@ccl.net Tue Nov 27 10:40:00 2018 From: "Kavitha Velappan kavitha.velappan*gmail.com" To: CCL Subject: CCL: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53555-181127092105-25067-w2VHyip38H3es961d9Inrw-.-server.ccl.net> X-Original-From: Kavitha Velappan Content-Type: multipart/alternative; boundary="00000000000084c52d057ba62854" Date: Tue, 27 Nov 2018 19:50:46 +0530 MIME-Version: 1.0 Sent to CCL by: Kavitha Velappan [kavitha.velappan[#]gmail.com] --00000000000084c52d057ba62854 Content-Type: text/plain; charset="UTF-8" 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==hotmail.com(a)ccl.net > en nombre de Kavitha > Velappan kavitha.velappan{=}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.http://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7P194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411EURP_ > Content-Type > : > text/html; charset"iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > > > > >
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Dear Kavitha,

>

Which basis set and DF did you > use?

>


>

>
>

Enviado desde id="LPNoLP">Outlook
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style="font-size:11pt" color="#000000">De: > owner-chemistry+asenruhup==hotmail.com(a)ccl.net > <owner-chemistry+asenruhup==hotmail.com(a)ccl.net> en nombre de > Kavitha Velappan kavitha.velappan{=}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  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.
>
>
>
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I used B3LYP functional and for metal I used def2svp basi= s set and for other elements 6-31g basis set.

On Tue, Nov 27, 2018, 7:12 PM Satur Calvo Losada as= enruhup%hotmail.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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<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: &quot;Kavitha&nbsp; Velappan&quot; [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 &quot;error in CO-value&quot;. 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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