From owner-chemistry@ccl.net Wed Jul 3 00:28:00 2013 From: "Dr. Lars Goerigk lars.goerigk---chem.usyd.edu.au" To: CCL Subject: CCL:G: Dispersion correction in Gaussian Message-Id: <-48890-130703002441-10597-mgwGcNDfLW6nInsFIwqI5A()server.ccl.net> X-Original-From: "Dr. Lars Goerigk" Content-Type: multipart/alternative; boundary="Apple-Mail=_DC7D374E-C192-492E-9425-C109CB368507" Date: Wed, 3 Jul 2013 14:24:21 +1000 Mime-Version: 1.0 (Mac OS X Mail 6.5 \(1508\)) Sent to CCL by: "Dr. Lars Goerigk" [lars.goerigk###chem.usyd.edu.au] --Apple-Mail=_DC7D374E-C192-492E-9425-C109CB368507 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi Radek, Which Gaussian version do you have? Gaussian09 Revison A had a bug when it came to the dispersion = correction, but that has been fixed with revision C (there was an older = CCL post here about this, if you google it, you should find it without = any problem). Revision D now has also the new DFT-D3 implemented.=20 If you are only interested in single-point energies, you can simply use = Grimme's dftd3 program (available from his website) and add the DFT-D = energy to your result. Alternatively, if obtaining a new Gaussian revision is not feasible, I = can recommend to get ORCA, which is for free and also supports geometry = optimisations with DFT-D methods. I hope this could help. Best wishes, Lars --- Dr. Lars Goerigk=20 School of Chemistry (F11) The University of Sydney NSW 2006 Australia Research profile: http://www.researchgate.net/profile/Lars_Goerigk List of my publications: http://www.researcherid.com/rid/D-3717-2009 On 03/07/2013, at 1:39 PM, "Radoslaw Kaminski rkaminski.rk[]gmail.com" = wrote: >=20 > Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk^^gmail.com] > Dear All, >=20 > Does anyone know how to apply the dispersion correction (e.g. = Grimme-type one) in Gaussian, using different functionals (e.g. B3LYP). = I tried several options but I get syntax error of various types, and the = Gaussian manual is not clear in this particular matter. The thing I = would like to do as a target is the energy scan, which takes into = account the dispersion corrections. >=20 > Thanks for your precious time. >=20 > With regards, >=20 > Radek Kaminski >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_DC7D374E-C192-492E-9425-C109CB368507 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Hi = Radek,

Which Gaussian version do you = have?

Gaussian09 Revison A had a bug when it = came to the dispersion correction, but that has been fixed with revision = C (there was an older CCL post here about this, if you google it, you = should find it without any problem).
Revision D now has also = the new DFT-D3 implemented. 

If you are = only interested in single-point energies, you can simply use Grimme's = dftd3 program (available from his website) and add the DFT-D =  energy to your result.
Alternatively, if obtaining a new = Gaussian revision is not feasible, I can recommend to get ORCA, which is = for free and also supports geometry optimisations with DFT-D = methods.

I hope this could = help.

Best = wishes,

Lars

---
Dr. Lars Goerigk 
School of Chemistry = (F11)
The University of Sydney
NSW = 2006
Australia


<= br>
On 03/07/2013, at 1:39 PM, "Radoslaw Kaminski = rkaminski.rk[]gmail.com" <owner-chemistry#%#ccl.net> = wrote:


Sent to CCL by: "Radoslaw  Kaminski" = [rkaminski.rk^^gmail.com]
Dear = All,

Does anyone know how to apply the dispersion correction = (e.g. Grimme-type one) in Gaussian, using different functionals (e.g. = B3LYP). I tried several options but I get syntax error of various types, = and the Gaussian manual is not clear in this particular matter. The = thing I would like to do as a target is the energy scan, which takes = into account the dispersion corrections.

Thanks for your precious = time.

With regards,

Radek Kaminski



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= --Apple-Mail=_DC7D374E-C192-492E-9425-C109CB368507-- From owner-chemistry@ccl.net Wed Jul 3 06:42:00 2013 From: "Harald Lanig harald.lanig]*[fau.de" To: CCL Subject: CCL: 2013 Symposium on Theoretical Chemistry in Erlangen, Germany, Sept... Message-Id: <-48891-130703063155-21112-iYM6M3jSg3Kpik6ydboLbQ _ server.ccl.net> X-Original-From: Harald Lanig Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 03 Jul 2013 12:31:43 +0200 MIME-Version: 1.0 Sent to CCL by: Harald Lanig [harald.lanig^fau.de] Dear mailng list members, the 2013 Symposium on Theoretical Chemistry takes place in Erlangen from September 22nd to 26th. The topic of this year's STC is 'Bridging Scales in Theoretical Chemistry'. This topic gave us the chance to invite speakers from different areas including those which traditionally are not that strongly represented at the STC. Contributed talks, as usual, will be selected from all fields of Theoretical Chemistry. We invite you and your coworkers cordially to participate in the STC2013. Registration is possible until July 15th 2013! For further information, please see http://www.chemie.uni-erlangen.de/stc2013/ Don't miss this opportunity to visit the beautiful franconian city of Erlangen! On behalf of the organisers of STC2013 Tim Clark, Bernd Meyer, Dirk Zahn, Andreas Goerling Best wishes, -Harald Lanig -- ------------------------------------------------------------------------ PD Dr. Harald Lanig Universitaet Erlangen/Nuernberg Computer-Chemie-Centrum Naegelsbachstr. 25, D-91052 Erlangen Phone +49(0)9131-85 26525 harald DOT lanig AT fau.de Fax +49(0)9131-85 26565 http://www.chemie.uni-erlangen.de/lanig ------------------------------------------------------------------------