From owner-chemistry@ccl.net Tue Sep 16 15:27:00 2014 From: "Partha Sengupta anapspsmo,,gmail.com" To: CCL Subject: CCL:G: Gaussian Basis set for molecule contains C H O N P Ru Message-Id: <-50499-140916145258-31796-53+o1hVeJM2XQqPXhbeUug*o*server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11c3b9261ce65d05033342f8 Date: Wed, 17 Sep 2014 00:22:50 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo(-)gmail.com] --001a11c3b9261ce65d05033342f8 Content-Type: text/plain; charset=UTF-8 use this type input ## Input file ## %nprocshared=4 # opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6) Test 1 0 2 Ru -0.86270400 -0.70137300 0.91037600 C -2.09957700 0.51715800 -0.09411000 C -2.94875400 1.19038400 -0.75943700 ~ ~ C H N O P 0 6-31g* **** Ru 0 sdd **** Ru 0 sdd One blank line is required for second Ru 0 SDD Probably this works On Fri, Sep 12, 2014 at 3:55 AM, Duc Vu rigitpc-mail[A]yahoo.com.vn < owner-chemistry#%#ccl.net> wrote: > > Sent to CCL by: "Duc Vu" [rigitpc-mail%x%yahoo.com.vn] > To whom it may concern, > > I try to do a geometry optimization for a molecule that contain C, H, O, > N, P and Ru using Gaussian 09 software. The input file contain the > following: > > Ru 0 > sdd > **** > C H N O P 0 > 6-31g* > **** > > to specify which basis set is used for the elements in the molecule. > However, when I submitted the job, it gave the infamous error 2070 Link > died!. > I know for sure that the basis set 6-31g* should contain P as well but > it's not working. I don't know if there is any other reason though. > When I tried the same job but with the following: > > Ru 0 > sdd > **** > C H N O 0 > 6-31g* > **** > P 0 > 3-21g* > **** > > the job ran fine without giving the 2070 error. Am I missing something in > the input file? Thank you for your help! > > ## Input file ## > %nprocshared=4 > # opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6) > > Test 1 > > 0 2 > Ru -0.86270400 -0.70137300 0.91037600 > C -2.09957700 0.51715800 -0.09411000 > C -2.94875400 1.19038400 -0.75943700 > ~ > ~ > > Ru 0 > sdd > **** > C H N O P 0 > 6-31g* > **** > > ## End ##> > > -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --001a11c3b9261ce65d05033342f8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
use this type input
## Input file ##
%nprocshared=3D4
# opt freq=3Dnoraman b3lyp/genecp geom=3Dconnectivity iop(1/8=3D6)

Test 1

0 2
=C2=A0Ru=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.86270400= =C2=A0 =C2=A0-0.70137300=C2=A0 =C2=A0 0.91037600
=C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.099= 57700=C2=A0 =C2=A0 0.51715800=C2=A0 =C2=A0-0.09411000
=C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.948= 75400=C2=A0 =C2=A0 1.19038400=C2=A0 =C2=A0-0.75943700
~
~

C H N O P 0
6-31g*
****
Ru 0
sdd
****

Ru 0
sdd
One blank line is required for second
=C2=A0Ru 0
S= DD
Probably this works

On Fri, Sep 12, 2014 at 3:55 AM, Duc Vu rigitpc-mai= l[A]yahoo.com.vn <= owner-chemistr= y#%#ccl.net> wrote:

Sent to CCL by: "Duc=C2=A0 Vu" [rigitpc-mail%x%yahoo.com.vn]
To whom it may concern,

I try to do a geometry optimization for a molecule that contain C, H, O, N, P and Ru using Gaussian 09 software. The input file contain the
following:

Ru 0
sdd
****
C H N O P 0
6-31g*
****

to specify which basis set is used for the elements in the molecule.
However, when I submitted the job, it gave the infamous error 2070 Link
died!.
I know for sure that the basis set 6-31g* should contain P as well but
it's not working. I don't know if there is any other reason though.=
When I tried the same job but with the following:

Ru 0
sdd
****
C H N O 0
6-31g*
****
P 0
3-21g*
****

the job ran fine without giving the 2070 error. Am I missing something in the input file? Thank you for your help!

## Input file ##
%nprocshared=3D4
# opt freq=3Dnoraman b3lyp/genecp geom=3Dconnectivity iop(1/8=3D6)

Test 1

0 2
=C2=A0Ru=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.86270400= =C2=A0 =C2=A0-0.70137300=C2=A0 =C2=A0 0.91037600
=C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.099= 57700=C2=A0 =C2=A0 0.51715800=C2=A0 =C2=A0-0.09411000
=C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.948= 75400=C2=A0 =C2=A0 1.19038400=C2=A0 =C2=A0-0.75943700
~
~

Ru 0
sdd
****
C H N O P 0
6-31g*
****

## End ##



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--
Dr. Partha Sarathi Seng= upta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan --001a11c3b9261ce65d05033342f8--