CCL: transition metals

 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 <owner-chemistry---ccl.net> 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
 >
 >
 >
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 *****
 Dr. Victor N.Nemykin
 e-mail: victor_nemykin---yahoo.com
 *****
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