From owner-chemistry@ccl.net Fri Mar 5 08:43:00 2010 From: "Ron Bakus rbakus*chem.ucsb.edu" To: CCL Subject: CCL:G: Error in G03 E.01 nmr(giao,mixed) calculation Message-Id: <-41373-100305004454-31997-Ymz8G3Q15w1PQGkqpXPbtA/a\server.ccl.net> X-Original-From: "Ron Bakus" Date: Fri, 5 Mar 2010 00:44:50 -0500 Sent to CCL by: "Ron Bakus" [rbakus*chem.ucsb.edu] I can confirm that the ECP's are making it into the first part (I see the pseudopotentials in the log file). The LANL08 set is, in fact, not built in, but I retrieved them from EMSL, and Im fairly sure that the syntax is fine (I dont see any warnings about atoms missing basis sets). -Ron > "Jamin Krinsky jamink a berkeley.edu" wrote: > > Sent to CCL by: Jamin Krinsky [jamink ~~ berkeley.edu] > --0016364270fe802ce80480ffdc4d > Content-Type: text/plain; charset=ISO-8859-1 > > Dear Ron, > It looks like Gaussian cannot read your ECPs from the checkpoint file, e.g. > it's dying in link301. Is it possible that the ECPs didn't make it into the > first part either (due to a syntax error, you didn't supply the exact input > syntax you used)? That calculation would run but give you nonsense results. > Look in the "Pseudopotential Parameters" section of the output for the first > step and verify that there are indeed ECPs read in. I don't recognize that > ECP as a built-in GO3 option. > Jamin > > > On Thu, Mar 4, 2010 at 10:35 AM, Ronald Bakus rbakus%chem.ucsb.edu < > owner-chemistry!=!ccl.net> wrote: > > > > > Sent to CCL by: "Ronald Bakus" [rbakus###chem.ucsb.edu] > > When running a nmr(giao,mixed) calculation, the first step completes fine > > [the Fermi contacts], but when it proceeds to the second step, the job > > terminates with the following error: Unrecognized value of NGIC in SetDat. > > Please note that im not interested at all in the values of the S and Br > > shifts, and for the sake of efficiency was using ECP's for them. > > > > Sample input: > > %chk=checkpoint.chk > > %mem=120MW > > %nprocshared=4 > > #p nmr(giao,mixed) b3lyp/genecp geom=connectivity formcheck > > > > mol specifications > > > > C H 0 > > 6-311+g(2df,2pd) > > **** > > N 0 > > 6-311+g(d,p) > > **** > > LANL 08 S basis set > > **** > > LANL 08 Br basis set > > **** > > > > LANL08 S and Br ECPS > > > > Output: > > * > > Fermi Contact (FC) contribution to K (Hz) > > * > > Normal termination of Gaussian 03 at Thu Mar 4 04:35:26 2010. > > (Enter g03/l1.exe) > > Link1: Proceeding to internal job step number 2. > > ---------------------------------------------------------------------- > > #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/ChkBas NMR=ReadFC > > IOp(3/6=22) > > ---------------------------------------------------------------------- > > * > > Rotational constants (GHZ): 0.5463627 0.1168917 0.0983431 > > Leave Link 202 at Thu Mar 4 04:35:31 2010, MaxMem= 125829120 cpu: > > 0.1 > > Basis read from chk: checkpoint.chk (5D, 7F) > > Pseudo-potential data read from chk file. > > Unrecognized value of NGIC in SetDat. > > Error termination via Lnk1e in g03/l301.exe > > > > Has anyone seen something like this before? Is Gaussian having a fit due > > my use of ECPs? > > > > Any insight would be appreciated > > Thanks, > > Ron Bakus> > > > > > > > -- > Jamin L Krinsky, Ph.D. > Molecular Graphics and Computation Facility > 175 Tan Hall, University of California, Berkeley, CA 94720 > jamink!=!berkeley.edu, 510-643-0616 > http://glab.cchem.berkeley.edu > > --0016364270fe802ce80480ffdc4d > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > > Dear Ron,
It looks like Gaussian cannot read your ECPs from the checkpoi= > nt file, e.g. it's dying in link301. Is it possible that the ECPs didn&= > #39;t make it into the first part either (due to a syntax error, you didn&#= > 39;t supply the exact input syntax you used)? That calculation would run bu= > t give you nonsense results. Look in the "Pseudopotential Parameters&q= > uot; section of the output for the first step and verify that there are ind= > eed ECPs read in. I don't recognize that ECP as a built-in GO3 option.<= > br> > Jamin


On Thu, Mar 4, 2010 at 10:35 AM= > , Ronald Bakus rbakus%chem.ucsb.edu pan dir=3D"ltr"><owner-chemis= > try!=!ccl.net> wrote:
>
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
> Sent to CCL by: "Ronald =A0Bakus" [rbakus### m.ucsb.edu" target=3D"_blank">chem.ucsb.edu]
> When running a nmr(giao,mixed) calculation, the first step completes fine [= > the Fermi contacts], but when it proceeds to the second step, the job termi= > nates with the following error: Unrecognized value of NGIC in SetDat. =A0Pl= > ease note that im not interested at all in the values of the S and Br shift= > s, and for the sake of efficiency was using ECP's for them.
> >
> Sample input:
> %chk=3Dcheckpoint.chk
> %mem=3D120MW
> %nprocshared=3D4
> #p nmr(giao,mixed) b3lyp/genecp geom=3Dconnectivity formcheck
>
> mol specifications
>
> C H 0
> 6-311+g(2df,2pd)
> ****
> N 0
> 6-311+g(d,p)
> ****
> LANL 08 S basis set
> ****
> LANL 08 Br basis set
> ****
>
> LANL08 S and Br ECPS
>
> Output:
> *
> Fermi Contact (FC) contribution to K (Hz)
> *
> Normal termination of Gaussian 03 at Thu Mar =A04 04:35:26 2010.
> =A0(Enter g03/l1.exe)
> =A0Link1: =A0Proceeding to internal job step number =A02.
> =A0---------------------------------------------------------------------- r> > =A0#P Geom=3DAllCheck Guess=3DRead SCRF=3DCheck GenChk RB3LYP/ChkBas NMR=3D= > ReadFC
> =A0IOp(3/6=3D22)
> =A0---------------------------------------------------------------------- r> > *
> Rotational constants (GHZ): =A0 =A0 =A00.5463627 =A0 =A0 =A00.1168917 =A0 = > =A0 =A00.0983431
> =A0Leave Link =A0202 at Thu Mar =A04 04:35:31 2010, MaxMem=3D =A0125829120 = > cpu: =A0 =A0 =A0 0.1
> =A0Basis read from chk: checkpoint.chk (5D, 7F)
> =A0Pseudo-potential data read from chk file.
> =A0Unrecognized value of NGIC in SetDat.
> =A0Error termination via Lnk1e in g03/l301.exe
>
> Has anyone seen something like this before? =A0Is Gaussian having a fit due= > my use of ECPs?
>
> Any insight would be appreciated
> Thanks,
> Ron Bakus
>
>
>
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--
Jamin L Krinsky, Ph.D.<= > br>Molecular Graphics and Computation Facility
175 Tan Hall, University = > of California, Berkeley, CA 94720
>jamink!=!berkeley.edu, 510-643-0616
> http://glab.cchem.berkeley.edu a>

> > --0016364270fe802ce80480ffdc4d-- > >