From owner-chemistry "-at-" ccl.net Thu Nov 29 08:50:00 2018 From: "Kavitha Velappan kavitha.velappan]|[gmail.com" To: CCL Subject: CCL: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53561-181128225824-10325-6eKgjwWO37x9RAof2aPYHQ- -server.ccl.net> X-Original-From: Kavitha Velappan Content-Type: multipart/alternative; boundary="0000000000004f7569057bc5b1f6" Date: Thu, 29 Nov 2018 09:28:02 +0530 MIME-Version: 1.0 Sent to CCL by: Kavitha Velappan [kavitha.velappan]_[gmail.com] --0000000000004f7569057bc5b1f6 Content-Type: text/plain; charset="UTF-8" Thank you Saied. On Thu, Nov 29, 2018, 12:40 AM saied soliman saied1soliman..yahoo.com < owner-chemistry|,|ccl.net wrote: > I suggest using Multiwfn program > > Saied > > On Tuesday, November 27, 2018, 7:38:45 PM GMT+2, 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==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
>

>
>
>
>
>
>
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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Thank you Saied.

On Thu, Nov 29, 2018, 12:40 AM saied soliman saied1soliman..yahoo.com <owner-chemistry|,|ccl.net wrote:
I suggest using Multiwfn program

Saie= d

=20
=20
On Tuesday, November 27, 2018, 7:38:45 PM GMT+2, Kavith= a Velappan kavitha.velappan*gmail.com <owner-chemistry+/-ccl.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 C= alvo Losada asenruhup%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 <owner-= chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net> en nombre de Kav= itha Velappan kavitha.velappan{=3D}gmail.com <owner-chemistry(a)ccl.ne= t>
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*_*gmai= l.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.


http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.= ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7P= 194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411EURP_
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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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<p>Enviado desde <a href=3D"http://aka.ms/weboutlook<= /a>" id=3D"LPNoLP">Outlook</a><br>
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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> <br<br>
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