From owner-chemistry@ccl.net Tue Apr 7 08:03:00 2009 From: "Marius Retegan marius.s.retegan/a\gmail.com" To: CCL Subject: CCL:G: PBC NMR calculation G03 Message-Id: <-39023-090407080138-20107-fzYkB2w7oYhv4v55sza02A[*]server.ccl.net> X-Original-From: Marius Retegan Content-Type: multipart/alternative; boundary=0016e6dbdf4d1cc4cd0466f5c6ee Date: Tue, 7 Apr 2009 14:01:23 +0200 MIME-Version: 1.0 Sent to CCL by: Marius Retegan [marius.s.retegan a gmail.com] --0016e6dbdf4d1cc4cd0466f5c6ee Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello Andreea, The error message is pretty clear. What are you trying to read from the chk it's probably not there. Maybe you should write that information to the chk in the previous run, and then try reading it or run the second calculation without reading the PBC SCF. This also might help http://www.ccl.net/cca/documents/dyoung/topics-orig/checkpoint.html Marius On Tue, Apr 7, 2009 at 10:53 AM, Andreea B abalaceanu^-^yahoo.com < owner-chemistry##ccl.net> wrote: > > Sent to CCL by: "Andreea B" [abalaceanu*|*yahoo.com] > Dear CCL members, > > After a succesful optimization of a PBC molecule with Gaussian03, Im trying > to do an NMR calculation on the same molecule. The calculation does not > finish, and I get this error message: > > PBC SCF information not saved. Error termination via Lnk1e... > > I checked my .chk file, and it was saved, so I dont understand where this > error comes from. > > Thank you very much in advance for your help. > > Andreea. > > abalaceanu() yahoo.com> > > --0016e6dbdf4d1cc4cd0466f5c6ee Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Andreea,

The error message is pretty clear. What are you tryin= g to read from the chk it's probably not there.
Maybe you should wri= te that information to the chk in the previous run, and then try reading it= or run the second calculation without reading the PBC SCF.

This also might help http://www.ccl.net/cca/documents/dyoung/topic= s-orig/checkpoint.html

Marius


On Tue, Apr 7, 2009 at 10:53 AM, Andreea B abalaceanu^-^yahoo.com <owner-chemistry##ccl.net> wrote:

Sent to CCL by: "Andreea =A0B" [abalaceanu*|*yahoo.com]
Dear CCL members,

After a succesful optimization of a PBC molecule with Gaussian03, Im trying= to do an NMR calculation on the same molecule. The calculation does not fi= nish, and I get this error message:

PBC SCF information not saved. Error termination via Lnk1e...

I checked my .chk file, and it was saved, so I dont understand where this e= rror comes from.

Thank you very much in advance for your help.

Andreea.

abalaceanu() yahoo.com


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