Hi
I think yours is more of a format problem. You said
you copied the **** string as well as the basis set. When using the GEN keyword
in gaussian you must skip the first four stars and just keep them to mark the
end of each basis set for each element.
For example:
charge
multiplicity
coordinates
blank line
basis set
****
basis set for
next element
****
blank line
I hope this might be of
help.
Cheers!
===============================================
Joaquin Barroso-Flores, Ph. D.
Facultatea de Chimie
Universitatea Babes-Bolyai
Cluj-Napoca, Romania
http://joaquinbarroso.com
http://joaquinbarroso.wordpress.com
"Blogastronomía": http://joaquinbarroso.blogspot.com
===============================================
--- El mar 14-abr-09,
Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il
<owner-chemistry##ccl.net> escribió:
De:: Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il
<owner-chemistry##ccl.net>
Asunto: CCL:G: Iodine basis set
A:
"Flores, Joaquin Barroso " <joaco_barroso##yahoo.com>
Fecha: martes, 14
abril, 2009, 6:54 am
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
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