From owner-chemistry@ccl.net Wed Apr 15 05:44:01 2009 From: "Jens Spanget-Larsen spanget(0)ruc.dk" To: CCL Subject: CCL:G: Iodine basis set Message-Id: <-39082-090415054211-18956-4uPjc7eEDbVpXaqBgAn7tw#server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 15 Apr 2009 10:46:02 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget_+_ruc.dk] Dear Andrzej! Depending on the purpose of your calculations, a very simple procedure is to apply the all-electron basis set DGDZVP which is contained in Gaussian. B3LYP/DGDZVP calculations have been reported to perform satisfactorily for several systems involving iodine [1,2], and we recently obtained excellent results in a study of the molecular and vibrational 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 ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget : ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ 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 > 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 > >