CCL:G: Gaussian problems
- From: Jozsef Csontos <jozsefcsontos*_*creighton.edu>
- Subject: CCL:G: Gaussian problems
- Date: Wed, 26 Apr 2006 10:59:28 -0500
Sent to CCL by: Jozsef Csontos [jozsefcsontos+*+creighton.edu]
in the first case, the first 1 means charge and the second one means
multiplicity, so your conformations are charged?
If not, that's the problem.
On Wed, 2006-04-26 at 11:26 -0400, Melanie Trusselle mt237(!)bath.ac.uk
> Sent to CCL by: "Melanie Trusselle" [mt237]|[bath.ac.uk]
> Dear All,
> 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.
> pm3 Opt=QST2
> find barrier for chair-boat interconversion
> 1 1
> zmatrix of first structure
> 1 1
> zmatrix of second structure
> This input gives the error message shown below:
> Symbolic Z-matrix:
> End of file in GetChg.
> Error termination via Lnk1e in /usr/local/g03/l101.exe at Tue Apr 25
> Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds.
> File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1
> 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
> 1 0.000000D+00
> 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
> 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.
> Melanie Trusselle
> University of Bath, UK>
Jozsef Csontos, Ph.D.
Department of Biomedical Sciences