CCL:G: PBC NMR calculation G03

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



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