From owner-chemistry -x- at -x- ccl.net Fri Jun 13 02:11:00 2008
From: "Babarao Ravichandar ravichandar%%nus.edu.sg" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: LanL2DZ for calculations on Ru complexes
Message-Id: <-37149-080613020812-31053-13p+nQGW1Lzsg+fSkLjSBQ|-|server.ccl.net>
X-Original-From: "Babarao Ravichandar" <ravichandar{:}nus.edu.sg>
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Date: Fri, 13 Jun 2008 14:07:55 +0800
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Sent to CCL by: "Babarao Ravichandar" [ravichandar^nus.edu.sg]

 Hi
Check the space at the end of the file, there should be two blank file
after=20

C N H 0
6-31G(2d,p)
****
Ru 0
LANL2DZ
****
Ru 0
LANL2DZ

-----Original Message-----
> From: owner-chemistry]^[ccl.net [mailto:owner-chemistry]^[ccl.net]=20
Sent: Friday, June 13, 2008 1:18 PM
To: Babarao Ravichandar
Subject: CCL:G: LanL2DZ for calculations on Ru complexes


Sent to CCL by: "Jerome  Baffreau" [jerome.baffreau-,-umontreal.ca]

> "Jerome Baffreau jerome.baffreau{:}umontreal.ca"  wrote:
>=20
> Sent to CCL by: "Jerome  Baffreau" [jerome.baffreau!^!umontreal.ca] Hi

> all,
>=20
> 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):
>=20
> ###############
> Leave Link  202 at Thu Jun 12 09:56:39 2008, MaxMem=3D  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  =20
> ###############
>=20
> Here is my route:
>=20
> ###############
> %chk=3Djob name
> %mem=3D800MB
> %nproc=3D2
> %rwf=3Dpiece1,490mw,piece2,490mw,-1
> #p b3lyp genecp opt
>=20
> 2 1
> atoms specs
>=20
>=20
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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