CCL:G: Iodine basis set

[aps1968^googlemail.com]

 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
 2009/4/7 Marcel Swart marcel.swart=icrea.es <owner-chemistry~!~ccl.net>:
 >
 > Sent to CCL by: Marcel Swart [marcel.swart(_)icrea.es]
 > Go to http://bse.pnl.gov/bse
 > where you can select iodine and see which basis sets are
 > available for it, and then choose one of them.
 >
 > Quoting "aps1968##googlemail.com"
 <owner-chemistry:+:ccl.net>:
 >
 >>
 >> Sent to CCL by: aps1968/./googlemail.com
 >> Dear colleagues,
 >>
 >> I want to perform a geometry optimization in Gaussian 03 (HF, B3LYP)
 >> of certain molecules containing
 >> Iodine, using basis set TZVP. It appears that Iodine is not included.
 >> What can I do?
 >> Cheers,
 >> Andrzej
 >
 >
 > ===================================
 > dr. Marcel Swart
 >
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