CCL:G: wb97XD in g09

["Kacper Drużbicki" <kacper.druzbicki%uj.edu.pl>]

 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" <owner-chemistry-x-ccl.net>
 Data: Czwartek, Grudzień 1, 2011 1:44 pm
 Temat: CCL:G: wb97XD in g09
 Do: "Druzbicki, Kacper " <kacper.druzbicki-x-uj.edu.pl>
 > 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
 >
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