From owner-chemistry@ccl.net Wed Apr 26 14:01:00 2006
From: "Jozsef Csontos jozsefcsontos(_)creighton.edu" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian problems
Message-Id: <-31600-060426120003-12690-eXeb3Gw0lzi/L5RyWD4DFw(~)server.ccl.net>
X-Original-From: Jozsef Csontos <jozsefcsontos*_*creighton.edu>
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Date: Wed, 26 Apr 2006 10:59:28 -0500
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Sent to CCL by: Jozsef Csontos [jozsefcsontos+*+creighton.edu]
Hi, 

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
wrote:
> 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.
> 
> %chk=QST2.chk
> %mem=500MB
> %nproc=1
>  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 14:53:45 2006.
>  Job cpu time:  0 days  0 hours  0 minutes  2.1 seconds.
>  File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      1 Scr=      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  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.
> 
> Melanie Trusselle
> mt237#,#bath.ac.uk
> University of Bath, UK> 
> 
> 
-- 
Jozsef Csontos, Ph.D.

Department of Biomedical Sciences
Creighton University,
Omaha, NE