On Thu, Nov 29, 2018, 12:40 AM saied soliman saied1soliman..yahoo.com <owner-chemistry|,|ccl.net wrote:
I suggest using Multiwfn programSaiedOn 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?
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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">Dear Kavitha,</p>
<p style="margin-top:0;margin-bottom:0">Which basis set and DF did you use?</p>
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<p>Enviado desde <a href="" rel="nofollow noreferrer" href="http://aka.ms/weboutlook" target="_blank">http://aka.ms/weboutlook" id="LPNoLP">Outlook</a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> 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
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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 solve it?</font>
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Sent to CCL by: "Kavitha Velappan" [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 "error in CO-value". Also suggest a free and user-<br>
friendly software that would be an alternative to AIM2000.<br>
<br>
<br>
<br> <br<br>
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