CCL:G: LanL2DZ for calculations on Ru complexes
- From: "Jerome Baffreau"
<jerome.baffreau[-]umontreal.ca>
- Subject: CCL:G: LanL2DZ for calculations on Ru complexes
- 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