From owner-chemistry&$at$&ccl.net Fri Jun 13 01:20:01 2008
From: "Jerome Baffreau jerome.baffreau]*[umontreal.ca" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: LanL2DZ for calculations on Ru complexes
Message-Id: <-37148-080613011826-415-GepvH3PhACea5ij6Q6H3mQ^_^server.ccl.net>
X-Original-From: "Jerome  Baffreau" <jerome.baffreau[-]umontreal.ca>
Date: Fri, 13 Jun 2008 01:18:22 -0400


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