CCL:G: Iodine basis set

[Barbara Jagoda-Cwiklik <barbara]~[fh.huji.ac.il>]

 Sent to CCL by: Barbara Jagoda-Cwiklik [barbara-,-fh.huji.ac.il]
 On Tue, Apr 7, 2009 at 1:46 PM, aps1968*_*googlemail.com
 <owner-chemistry{}ccl.net> wrote:
 >
 > Sent to CCL by: aps1968,googlemail.com
 > Dear Kavitha and Marcel,
 >
 > thank you for your advices. I have followed them, but I still have
 > got a problem. Maybe I am wrong in details? I open
 > your link, then I click on Iodine, select Def2-TZVP on the left side,
 > select format Gaussian94, get basis set, and I have this:
 >
 > !  Def2-TZVP  EMSL  Basis Set Exchange Library   4/7/09 3:19 AM
 > ! Elements                             References
 > ! --------                             ----------
 > ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe
 > Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
 > Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F.
 > Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets
 > of split valence, triple zeta valence and quadruple zeta valence
 > ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005).
 > !
 >
 >
 >
 > ****
 > I     0
 > S   5   1.00
 >   5899.5791533              0.24188269271E-03
 >    898.54238765             0.15474041742E-02
 >    200.37237912             0.42836684457E-02
 >     31.418053840           -0.39417936275E-01
 >     15.645987838            0.96086691992
 > S   2   1.00
 >     11.815741857            0.75961524091
 >      6.4614458287           0.42495501835
 >
 > etc., so I copy+paste what I have between the lines with **** (including
 them)
 > at the end of my input file. In the method line I have
 > B3LYP Int=Ultrafine TZVP ExtraBasis
 > so it looks OK. But in the output at the end:
 >
 > Standard basis: TZVP (5D, 7F)
 > Consistency failure in StorEm.
 > Error termination via Lnk1e in... etc
 >
 > Any further comment?
 >
 > Cheers,
 >
 > Andrzej Szymoszek
 Dear Andrzej,
 It's very likely that ExtraBasis keyword does not work properly - I
 replaced it in your command line with GEN keyword and than the job
 works fine (below coordinates lines you have to paste basis sets for
 all atoms you have).
 The command line is: #P B3LYP/gen Int=Ultrafine pseudo=cards - it has
 pseudo=cards since the basis set you want to use has also
 pseudopotential (below references on EMSl page). I hope it will help
 you :-)
 Good luck,
 Basia
 --
 Barbara Jagoda-Cwiklik, Ph.D
 The Fritz Haber Research Center for Molecular Dynamics
 Institute of Chemistry
 The Hebrew University of Jerusalem
 Jerusalem, ISRAEL
 e-mail: barbara{}fh.huji.ac.il
 www: bcwiklik.googlepages.com