From owner-chemistry@ccl.net Tue Sep 16 08:25:00 2014 From: "carlos simmerling carlos.simmerling:stonybrook.edu" To: CCL Subject: CCL: ACS COMP Division travel awards for Spring 2015 National Meeting Message-Id: <-50497-140912104015-8757-eaCd3yCVC/oj2NT8keVtZw-,-server.ccl.net> X-Original-From: "carlos simmerling" Date: Fri, 12 Sep 2014 10:40:14 -0400 Sent to CCL by: "carlos simmerling" [carlos.simmerling|a|stonybrook.edu] Applications are open for travel awards from the ACS Division of Computers in Chemistry, to be awarded at the Spring 2015 national meeting in Denver, Colorado (March 22-26, 2015). The deadline to apply for these awards is midnight EDT Friday Oct 10, 2014. Please follow the links below for information on how to apply. 1) CCG Research Excellence award (graduate students) http://www.acscomp.org/awards/chemical-computing-group-excellence-award 2) OPENEYE Outstanding Junior Faculty Award (tenure-track Assistant Professors) http://www.acscomp.org/awards/the-comp-acs-outstanding-junior-faculty-award More information on the ACS COMP division can be found on the web site at http://www.acscomp.org Please forward this information to any relevant research labs or email lists. Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 carlos.simmerling ]^[ stonybrook.edu From owner-chemistry@ccl.net Tue Sep 16 14:52:00 2014 From: "Nathan Corbin ncorbin3{:}gatech.edu" To: CCL Subject: CCL: Long-Range Functionals in CRYSTAL14 Message-Id: <-50498-140916143159-30559-fA+22vO2sbYOEdAewBZhOw_._server.ccl.net> X-Original-From: "Nathan Corbin" Date: Tue, 16 Sep 2014 14:31:58 -0400 Sent to CCL by: "Nathan Corbin" [ncorbin3 ~~ gatech.edu] My colleagues and I are wondering if it is possible to change the omega value of a long-range functional in CRYSTAL14. Nathan Corbin ncorbin3#,#gatech.edu 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--