CCL:G: LanL2DZ for calculations on Ru complexes

[Oluwakemi.Oloba*mail.uh.edu]

 there is an additional input in your file which might have been added by the
 'geom=connect' keyword. Do you thing you can send all your input file. one more
 thing, there should be a line between the basis and the ecp.

-----
 Original Message -----
From: "Jerome Baffreau jerome.baffreau]*[umontreal.ca"
 <owner-chemistry]|[ccl.net>
Date: Friday, June 13, 2008 12:29
 am
Subject: CCL:G: LanL2DZ for calculations on Ru complexes
To: "Oloba,
 Kemi A " <ooloba]|[uh.edu>

> 
> Sent to CCL by:
 "Jerome  Baffreau" [jerome.baffreau-,-
> umontreal.ca]
> >
 "Jerome Baffreau jerome.baffreau{:}umontreal.ca"  wrote:
> >
 
> > Sent to CCL by: "Jerome  Baffreau" 
>
 [jerome.baffreau!^!umontreal.ca]> Hi all,
> > 
> > I want
 to do calculations on Ru complexes with DFT using 
> LanL2DZ for Ru and
 6-31G(2d,p) for all the other atoms, but I 
> get this error
 message(G03W):
> > 
> > ###############
> > Leave
 Link  202 at Thu Jun 12 09:56:39 2008, 
> MaxMem=  104857600
 cpu:       0.0
> >  (Enter
 C:\G03W\l301.exe)
> >  General basis read from cards:  (5D,
 7F)
> >   WANTED AN INTEGER AS INPUT.
>
 >   FOUND A FLOATING POINT NUMBER AS INPUT.
>
 >   1 3 1.5 2 1.5 38 1.0   
> >
 ###############
> > 
> > Here is my route:
> >
 
> > ###############
> > %chk=job name
> >
 %mem=800MB
> > %nproc=2
> >
 %rwf=piece1,490mw,piece2,490mw,-1
> > #p b3lyp genecp opt
> >
 
> > 2 1
> > atoms specs
> > 
> > 
>
 Sorry the end of my original message was missing, here is the end:
>
 
> C N H 0
> 6-31G(2d,p)
> ****
> Ru 0
>
 LANL2DZ
> ****
> Ru 0
> LANL2DZ
> 
> I'm not
 confortable with this kind of calculations so it may be 
> a very simple
 mistake... Thanks for your help.
> 
> Jerome Baffreau, PhD
>
 University of Montreal, QC, Canada
> 
> 
> 
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