CCL:G: Iodine basis set

From: Jens Spanget-Larsen <spanget_._ruc.dk>
Subject: CCL:G: Iodine basis set
Date: Wed, 15 Apr 2009 10:46:02 +0200

 Sent to CCL by: Jens Spanget-Larsen [spanget_+_ruc.dk]
 Dear Andrzej!

Depending on the purpose of your calculations, a very simple procedureis to apply the all-electron basis set DGDZVP which is contained inGaussian. B3LYP/DGDZVP calculations have been reported to performsatisfactorily for several systems involving iodine [1,2], and werecently obtained excellent results in a study of the molecular andvibrational structure of pyridine-iodine compounds [3].

 Yours, Jens >--<
 [1] Godbout at al., Can. J. Chem. 70 (1992) 560.
 [2] Sosa et al., J. Phys. Chem. 96 (1992) 6630.

[3] Karlsen & Spanget-Larsen. Chem. Phys. Lett. (2009),doi:10.1016/j.cplett.2009.04.005

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  JENS SPANGET-LARSEN         Office:      +45 4674 2710
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 Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il wrote:

 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