From owner-chemistry@ccl.net Wed Dec 7 22:34:01 2011 From: "=?iso-8859-2?Q?=22Kacper_Dru=BFbicki=22?= kacper.druzbicki=-=uj.edu.pl" To: CCL Subject: CCL:G: wb97XD in g09 Message-Id: <-46012-111207223146-24848-bHKOgb5KkySlL43BIev/Cw~!~server.ccl.net> X-Original-From: =?iso-8859-2?Q?=22Kacper_Dru=BFbicki=22?= Content-disposition: inline Content-language: pl Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=iso-8859-2 Date: Thu, 08 Dec 2011 04:31:37 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-2?Q?=22Kacper_Dru=BFbicki=22?= [kacper.druzbicki_._uj.edu.pl] Hello, I don't know what was the reason of using wB97XD in your case. I just want to say that if you need to contribute some dispersion into your calculations you can also use the empirical Grimme's corrections in the new revisions of G09. Probably it's not an answer to your question, but it may be worth to be mentioned, since you could also try some other functionals. For the empirical dispersion term, the s6 scaling factor depends on the type of functional used, so it is necessary to calibrate the amount of the correction to add depending on the functional. There is only a limited number of functionals for which s6 scale factors had been derived. In G09, the default is to add the empirical dispersion term only for the functionals for which there is a keyword to invoke the model that includes such term. These keywords are: B97D S6 = 1.25 B2PLYPD S6 = 0.55 mPW2PLYPD S6 = 0.40 wB97XD S6 = 1.00 (D = 6.00) Just by using any of these keywords, you would be doing a calculation using the requested functional plus the corresponding empirical dispersion term. If you have G09 rev. B.01 or the newest version C.01, there are a few other functionals for which s6 scale factors were also proposed but there is not a keyword to invoke the model that includes the empirical dispersion term. These functionals are: PBEPBE S6 = 0.75 BLYP S6 = 1.2 B3LYP S6 = 1.05 BP86 S6 = 1.05 TPSSTPSS S6 = 1.0 In order to use any of the above listed functionals including an empirical dispersion term with the corresponding s6 scale factor, you would need to use the the keyword of the functional an also add "IOp(3/124=3)". This won't work on G09 rev. A, where it would use s6 = 1 only. Good Luck, Casper Kacper Drużbicki, Faculty of Chemistry, Department of Chemical Physics, Jagiellonian University, Ingardena Street 3, 30-060 Cracow, Poland phone: +48 12 6632265 ----- Wiadomość oryginalna ----- Od: "quartarolo|a|unical.it" Data: Czwartek, Grudzień 1, 2011 1:44 pm Temat: CCL:G: wb97XD in g09 Do: "Druzbicki, Kacper " > Sent to CCL by: quartarolo _ unical.it > Dear all, > I'm running a calculation with Gaussian09 for a Lutetium complex using > > the wB97XD functional. > The program stops with the following message: > "R6DR0: No vdW radius available for IA= 71". > Is there a way to define this parameter manually in the input file and > > eventually where to search for vdW radius of lutetium. > > best regards > > Quartarolo Domenico > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > > > > > **** Riservatezza / Confidentiality **** > In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di > protezione dei dati personali, le informazioni contenute in questo > messaggio sono strettamente riservate ed esclusivamente indirizzate al > destinatario indicato (oppure alla persona responsabile di rimetterlo > al destinatario). Vogliate tener presente che qualsiasi uso, > riproduzione o divulgazione di questo messaggio e' vietato. Nel caso > in cui aveste ricevuto questo messaggio per errore, vogliate > cortesemente avvertire il mittente e distruggere il presente messaggio.> >