I think that, to visualize NBO results, you don't need to
save it in the checkpoint file. All essential results are within the .log or the
.out file. So, just do pop=(nbo,full) without the key word savenbos.
Best
regards,
Jules.
On 13 November 2010 07:09, Pritha Ghosh kunti33(_)
yahoo.com <owner-chemistry|,|ccl.net> wrote:
Sent to CCL by: "Pritha Ghosh" [kunti33(~)yahoo.com]
Hello CCL,
I am currently using Gaussian09 to calculate NBOs. However, whenever I try
to save the NBOs to the chk file for visualization, I get this error, which I
have not seen anywhere else on the internet:
Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
RY* RY* RY* RY* RY* RY* RY* RY*
Failed in SchOr1 in NBStor.
Error termination via Lnk1e in /act/apps/Gaussian09/g09/l607.exe at Fri
Oct 29 03:53:21 2010.
My route section looks like this: # pbepbe/6-31+g(d) pop=(nbo,full,savenbos)
scf=(tight,maxcycle=4000)
I have successfully used this exact input file for the methylamine example on
the NBO website with no error. However, when I instead try to run the
calculation on my system of 88 atoms, I get the above error. If you've
seen this error before, or have some possible ideas as to what might be the
issue, please let me know!
Thank you,
Pritha Ghosh
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