From owner-chemistry@ccl.net Tue Nov 27 05:04:01 2018 From: "Kavitha Velappan kavitha.velappan{=}gmail.com" To: CCL Subject: CCL: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53552-181127050309-2607-YaPvwcgYUwnO96o2pdInLA!^!server.ccl.net> X-Original-From: "Kavitha Velappan" Date: Tue, 27 Nov 2018 05:03:08 -0500 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. From owner-chemistry@ccl.net Tue Nov 27 06:46:01 2018 From: "Satur Calvo Losada asenruhup%hotmail.com" To: CCL Subject: CCL: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53553-181127062500-32757-+XnL05Gx6p2S1Kvs9KdyKg .. server.ccl.net> X-Original-From: Satur Calvo Losada Content-Language: es-ES Content-Type: multipart/alternative; boundary="_000_DB7P194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411EURP_" Date: Tue, 27 Nov 2018 11:24:53 +0000 MIME-Version: 1.0 Sent to CCL by: Satur Calvo Losada [asenruhup .. hotmail.com] --_000_DB7P194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411EURP_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Kavitha, Which basis set and DF did you use? Enviado desde Outlook ________________________________ De: owner-chemistry+asenruhup=3D=3Dhotmail.com()ccl.net en nombre de Kavitha Velappan kavitha.vela= ppan{=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/cgi-bin/ccl/send_ccl_messagehttp://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

Dear Kavitha,

Which basis set and DF did you us= e?


Enviado desde Outlook=



De: owner-chemistry+ase= nruhup=3D=3Dhotmail.com()ccl.net <owner-chemistry+asenruhup=3D=3Dhotm= ail.com()ccl.net> en nombre de Kavitha Velappan kavitha.velappan{=3D}gmai= l.com <owner-chemistry()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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--_000_DB7P194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411EURP_-- From owner-chemistry@ccl.net Tue Nov 27 08:59:01 2018 From: "Tymofii Nikolaienko tim_mail{=}ukr.net" To: CCL Subject: CCL: AIM analysis - Error in CO-value. How to solve it? Message-Id: <-53554-181127064346-5822-04+xiINu7MRpo2XDfxjD7A]|[server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Language: uk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Tue, 27 Nov 2018 13:43:09 +0200 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail(_)ukr.net] You can try AimAll http://aim.tkgristmill.com/ 27.11.2018 12:03, Kavitha Velappan kavitha.velappan{=}gmail.com пише: > 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.> > > > 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 > > > > > > > >
style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" > dir="ltr"> >

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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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.



-=3D This is automatically added to each message by the mailing script =3D-= http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammer= s.txt--_000_DB7P194MB04116CC47B21E14E44490B84BCD00DB7P194MB0411EURP_
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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&lt;owner-chemistry(a)ccl.net&gt;<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: &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>
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--00000000000084c52d057ba62854-- From owner-chemistry@ccl.net Tue Nov 27 20:56:00 2018 From: "Scott Brozell sbrozell ~ rci.rutgers.edu" To: CCL Subject: CCL: Announcement: Release of DOCK 6.9 Message-Id: <-53556-181127204142-7373-643ytHOW4tC3a6kk8RD7ag_+_server.ccl.net> X-Original-From: Scott Brozell Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Tue, 27 Nov 2018 20:41:34 -0500 MIME-Version: 1.0 Sent to CCL by: Scott Brozell [sbrozell_-_rci.rutgers.edu] We are pleased to announce the release of DOCK 6.9. DOCK is a suite of programs for molecular docking. The source code for DOCK 6.9 is available for download and free for academic users at http://dock.compbio.ucsf.edu/. This is a release of the new ligand searching method DOCK_DN: De Novo design using fragment-based assembly. De novo design can be used to explore vast areas of chemical space in computational lead discovery. DOCK_DN is an iterative fragment growth method, in which new molecules are built using rules for allowable connections based on known molecules. For full information on what is new in DOCK 6.9, please visit: http://dock.compbio.ucsf.edu/DOCK_6/new_in_6.9.txt Sincerely, The DOCK Team Please visit us at the DOCK Web site. http://dock.compbio.ucsf.edu