From owner-chemistry@ccl.net Tue Apr 14 09:50:00 2009 From: "Chris Perry christopher.perry2]*[wits.ac.za" To: CCL Subject: CCL: ERROR IN INITNF Message-Id: <-39076-090414091315-27892-0AQh6FE/YKWOvV8XugobHA()server.ccl.net> X-Original-From: "Chris Perry" Date: Tue, 14 Apr 2009 09:13:11 -0400 Sent to CCL by: "Chris Perry" [christopher.perry2++wits.ac.za] Dear all I've been trying to do a geometry optimization and frequency calculation on a cadmium complex using the Douglas-Kroll-Hess method to account for relativistic effects. However, I get the following error message: ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 81) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ The root section of my input file looks as follows: %Chk=8m_alv4_0a_monomer %Mem=6000MB %NprocShared=8 %NprocLinda=1 #P B3LYP/Gen # Opt Pseudo=read # Test Int(DKH) # Freq The error message only appears when I add the Int(DKH) keyword. Does this mean that the Douglas-Kroll-Hess calculation is limited to systems with 50 or less variables? Is there any way around this problem? Thanks in advance Christopher B. Perry, PhD Lecturer, School of Chemistry University of the Witwatersrand PO Wits, Johannesburg 2050, South Africa From owner-chemistry@ccl.net Tue Apr 14 16:20:01 2009 From: "Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il" To: CCL Subject: CCL:G: Iodine basis set Message-Id: <-39077-090414075435-15501-zmtyfL830AnpBQ1SEEkRpw]~[server.ccl.net> X-Original-From: Barbara Jagoda-Cwiklik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 14 Apr 2009 14:54:12 +0300 MIME-Version: 1.0 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 -- 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