From owner-chemistry-!at!-ccl.net Fri Jun 13 23:23:01 2008 From: "Oluwakemi.Oloba+*+mail.uh.edu" To: CCL Subject: CCL:G: LanL2DZ for calculations on Ru complexes Message-Id: <-37153-080613164338-17933-te7fFhUSIj947bS90MeKBQ!=!server.ccl.net> X-Original-From: Oluwakemi.Oloba*mail.uh.edu Content-language: en Content-type: multipart/alternative; boundary="Boundary_(ID_Ysa5ZsEMOPCnlB6xZXOMhA)" Date: Fri, 13 Jun 2008 15:35:35 -0500 MIME-version: 1.0 Sent to CCL by: Oluwakemi.Oloba(!)mail.uh.edu This is a multi-part message in MIME format. --Boundary_(ID_Ysa5ZsEMOPCnlB6xZXOMhA) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: QUOTED-PRINTABLE Content-disposition: inline there is an additional input in your file which might have been added= by the 'geom=3Dconnect' 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 ----- =46rom: "Jerome Baffreau jerome.baffreau]*[umontreal.ca" Date: Friday, June 13, 2008 12:29 am Subject: CCL:G: LanL2DZ for calculations on Ru complexes To: "Oloba, Kemi A " >=20 > Sent to CCL by: "Jerome=A0 Baffreau" [jerome.baffreau-,- > umontreal.ca] > > "Jerome Baffreau jerome.baffreau{:}umontreal.ca"=A0 wrote: > >=20 > > Sent to CCL by: "Jerome=A0 Baffreau"=20 > [jerome.baffreau!^!umontreal.ca]> Hi all, > >=20 > > I want to do calculations on Ru complexes with DFT using=20 > LanL2DZ for Ru and 6-31G(2d,p) for all the other atoms, but I=20 > get this error message(G03W): > >=20 > > ############### > > Leave Link=A0 202 at Thu Jun 12 09:56:39 2008,=20 > MaxMem=3D=A0 104857600 cpu:=A0=A0=A0=A0=A0=A0 0.0 > >=A0 (Enter C:\G03W\l301.exe) > >=A0 General basis read from cards:=A0 (5D, 7F) > >=A0=A0 WANTED AN INTEGER AS INPUT. > >=A0=A0 FOUND A FLOATING POINT NUMBER AS INPUT. > >=A0=A0 1 3 1.5 2 1.5 38 1.0=A0=A0=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: >=20 > C N H 0 > 6-31G(2d,p) > **** > Ru 0 > LANL2DZ > **** > Ru 0 > LANL2DZ >=20 > I'm not confortable with this kind of calculations so it may be= =20 > a very simple mistake... Thanks for your help. >=20 > Jerome Baffreau, PhD > University of Montreal, QC, Canada >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing= =20 > script =3D- > To recover the email address of the author of the message,=20 > please change>=20> =A0=A0=A0=A0=A0 http://www.ccl.net/cgi- > bin/ccl/send_ccl_message> =A0=A0=A0=A0=A0 http://www.ccl.net/cgi- > bin/ccl/send_ccl_message > Subscribe/Unsubscribe:=20 > =A0=A0=A0=A0=A0=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences:=20 > http://server.ccl.net/chemistry/announcements/conferences/ > Search Messages: http://www.ccl.net/htdig=A0 (login: ccl,=20 > Password: search) >=20> =A0=A0=A0=A0=A0>=20>=20 >=20 > --Boundary_(ID_Ysa5ZsEMOPCnlB6xZXOMhA) Content-type: text/html; charset=us-ascii Content-transfer-encoding: QUOTED-PRINTABLE Content-disposition: inline there is an additional input in your file which might have been added= by the 'geom=3Dconnect' 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 Baf= freau jerome.baffreau]*[umontreal.ca" <owner-chemistry]|[ccl.net>=
Date: Friday, June 13, 2008 12:29 am
Subject: CCL:G: LanL2DZ f= or calculations on Ru complexes
To: "Oloba, Kemi A " <o= oloba]|[uh.edu>

>
> Sent to CCL by: "Jerome  B= affreau" [jerome.baffreau-,-
> umontreal.ca]
> > "Jero= me Baffreau jerome.baffreau{:}umontreal.ca"  wrote:
> >=
> > Sent to CCL by: "Jerome  Baffreau"
> [jero= me.baffreau!^!umontreal.ca]> Hi all,
> >
> > I = want to do calculations on Ru complexes with DFT using
> LanL2= DZ 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,
&= gt; 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 FLOATI= NG POINT NUMBER AS INPUT.
> >   1 3 1.5 2 1.5 38 1= .0  
> > ###############
> >
> &g= t; Here is my route:
> >
> > ###############
&g= t; > %chk=3Djob name
> > %mem=3D800MB
> > %nproc= =3D2
> > %rwf=3Dpiece1,490mw,piece2,490mw,-1
> > #p= b3lyp genecp opt
> >
> > 2 1
> > atoms s= pecs
> >
> >
> Sorry the end of my original= message was missing, here is the end:
>
> C N H 0
&g= t; 6-31G(2d,p)
> ****
> Ru 0
> LANL2DZ
> ****=
> Ru 0
> LANL2DZ
>
> I'm not confortable wi= th this kind of calculations so it may be
> a very simple mist= ake... Thanks for your help.
>
> Jerome Baffreau, PhD> University of Montreal, QC, Canada
>
>
> > -=3D This is automatically added to each message by the mailin= g
> script =3D-
> To recover the email address of the au= thor of the message,
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