CCL:G: Gaussian problems
- From: "Melanie Trusselle"
- Subject: CCL:G: Gaussian problems
- Date: Wed, 26 Apr 2006 08:45:17 -0400
Sent to CCL by: "Melanie Trusselle" [mt237]|[bath.ac.uk]
I am a new user of Gaussian and have encountered two problems that I have been
unable to resolve. The first problem is the calculation of the energy barrier
between two conformers. I am using QST2 for this and my input is below.
find barrier for chair-boat interconversion
zmatrix of first structure
zmatrix of second structure
This input gives the error message shown below:
End of file in GetChg.
Error termination via Lnk1e in /usr/local/g03/l101.exe at Tue Apr 25 14:53:45
Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds.
File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr=
I believe it relates to a lack of memory so I have tried changing %mem and have
specifed extra memory when submitting the job but this has not solved the
problem. I an aware that this question has been asked previously, and appologies
for asking it again but there is no answer available.
I am also interested in obtaining the J coupling constants for a molecule. I
have used the following commands:
nmr=SpinSpin b3lyp/6-31g(d) geom=connectivity
An section of the output is:
Total nuclear spin-spin coupling J (Hz):
1 2 3 4 5
2 0.482568D+02 0.000000D+00
3 0.581831D+02 0.557526D+01 0.000000D+00
4 0.167946D+03 -0.143914D+00 -0.160153D+01 0.000000D+00
5 0.107532D+01 0.576884D+02 -0.428170D+00 0.621590D+01 0.000000D+00
This is different from what I was expecting and I do not know how to relate it
to my NMR specra or even if I have given the correct input.
If anyone can advise me on these matters I would be most grateful.
Thank you in advance.
mt237 a bath.ac.uk
University of Bath, UK