From owner-chemistry # - at - # ccl.net Thu Sep 15 10:55:09 2005 From: "CCL" To: CCL Subject: CCL: transition metals Message-Id: <-29186-050915103142-11524-Zb1Nt/fsHXu9fNxirpy1Uw---server.ccl.net> X-Original-From: Victor Nemykin Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 15 Sep 2005 06:31:29 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Victor Nemykin [victor_nemykin---yahoo.com] Hello Goedele: You raised an interesting question, which actually has no straightforward answer. Which property (properties) you would like to calculate? I will choose B3P86 or B3LYP coupled with 6-31G(transition metal)/6-31G(d) (other atoms) or Wachters (transition metal, represented as 6-311+G in Gaussian)/ 6-31G(d) (other atoms) for geometry optimization because hybrid EC functionals usually gives a slightly better geometry as compared to the pure ones. Again, I am a Gaussian user and people who are using ADF can argue this point in favor of pure DFT EC functionals, for instance BP86. If you would like to calculate vertical excitation energies, it seems that both hybrid (B3P86, B3LYP) and pure (BP86) EC functiolans gives a reasonable results in many cases (test also PBE1PBE). For Mossbauer parameters calculations, I would recommend o use B3P86 or B3LYP, while EPR parameter calculations usually go better with pure EC functionals. Of course the choice of BS/EC functional is also depends on the size of the molecule you would like to calculate because in general pure EC functionals are faster as compared to hybrid ones. You can get some very general ideas from my web-site, but probably if you will provide me more information about the calculations you are interesting in, I can give you a better advise… Sincerely, Victor --- CCL wrote: > > Sent to CCL by: Goedele Roos [groos##vub.ac.be] > Dear all, > what is a good DFT functional touse with transitionmetals from the > first d-block? > Can I use B3LYP or rather BP86? > Thank you for your advice, > Goedele > > Drs. Goedele Roos > Dienst Algemene Chemie (ALGC) > Vrije Universiteit Brussel (VUB) > Pleinlaan 2 > B-1050 Brussels > Tel: 0032-2-629 35 16 > Fax: 0032-2-629 33 17 > > > > -= This is automatically added to each message by the mailing script > =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line> > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST---ccl.net> > If your is mail bouncing from ccl.net domain due to spam filters, > please> > > > ***** Dr. Victor N.Nemykin e-mail: victor_nemykin---yahoo.com ***** __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com