From owner-chemistry#* at *#ccl.net Wed Nov 28 12:03:00 2018 From: "saied soliman saied1soliman..yahoo.com" To: CCL Subject: CCL: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53557-181127132005-8266-Q3v7C4i+jzv6gr6+9REelQ%x%server.ccl.net> X-Original-From: saied soliman Content-Type: multipart/alternative; boundary="----=_Part_7664717_42595432.1543342798275" Date: Tue, 27 Nov 2018 18:19:58 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: saied soliman [saied1soliman]_[yahoo.com] ------=_Part_7664717_42595432.1543342798275 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I suggest using Multiwfn program Saied On Tuesday, November 27, 2018, 7:38:45 PM GMT+2, Kavitha Velappan kavit= ha.velappan*gmail.com wrote: =20 =20 I used B3LYP functional and for metal I used def2svp basis set and for oth= er elements 6-31g basis set. On Tue, Nov 27, 2018, 7:12 PM Satur Calvo Losada asenruhup%hotmail.com ________________________________ De: owner-chemistry+asenruhup=3D=3Dhotmail.com(a)ccl.net en nombre de Kavitha Velappan kavitha.= velappan{=3D}gmail.com Enviado: martes, 27 de noviembre de 2018 10:03 Para: Calvo-Losada, Saturnino=20 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 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/chemistry= /sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7P194MB04116CC47B21= E14E44490B84BCD00DB7P194MB0411EURP_ Content-Type: text/html; charset"iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Kavitha,

Which basis set and DF did you us= e?


Enviado desde Outlook=



De: owner-chemistry+ase= nruhup=3D=3Dhotmail.com(a)ccl.net <owner-chemistry+asenruhup=3D=3Dho= tmail.com(a)ccl.net> en nombre de Kavitha Velappan kavitha.velappan{=3D}= gmail.com =C2=A0<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*_*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.



-=3D This is automatically added to each message by the mailing script =3D-=      
     
     

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I suggest using Multiwfn program

Saied

On Tuesday, November 27, 2018, 7:38:45 PM GMT+2, Kavitha 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 Calvo 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==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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<p style="margin-top:0;margin-bottom:0">Which basis set and DF did you use?</p>
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<b>Enviado:</b> martes, 27 de noviembre de 2018 10:03<br>
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<b>Asunto:</b> CCL: AIM analysis - Error in CO-value. How to solve it?</font>
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Sent to CCL by: &quot;Kavitha&nbsp; Velappan&quot; [kavitha.velappan*_*gmail.com]<br>
I have optimized the structure of a metal complex. I have also done <br>
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 free and user-<br>
friendly software that would be an alternative to AIM2000.<br>
<br>
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