CCL:G: optimizations in gaussian break symmetry
- From: zborowsk-*-chemia.uj.edu.pl
- Subject: CCL:G: optimizations in gaussian break symmetry
- Date: Tue, 17 Oct 2006 12:46:39 +0200 (CEST)
Sent to CCL by: zborowsk_-_chemia.uj.edu.pl
Dear Ben
Are you sure it is symmetry breaking
It will be very strange
Probably Gaussian did not break symmetry of your system but opposite
process occured
For me you should take the last coordinates and restart calculations with
the new symmetry group
If you want to avoid this next time (and if you do not want to be informed
that your system changed symmetry) you should probably use the "NoSymm
"command
> Sent to CCL by: "Ben Vastine" [vastinator===gmail.com]
> ------=_Part_54217_32474097.1161011524714
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> does anyone know how to avoid breaking the symmetry in optimizations in
> Gaussian? for example, here is the end of one my files:
>
> Leave Link 103 at Fri Oct 13 02:55:01 2006, MaxMem= 73400320 cpu:
> 10.1
> (Enter /home/chem1/g03_dir/g03/l202.exe)
> Stoichiometry C34H53P2Rh
> Framework group C2[C2(RhH),X(C34H52P2)]
> Deg. of freedom 132
> Full point group C2 NOp 2
> Omega: Change in point group or standard orientation.
>
> Old FWG=C02 [C2(H1Rh1),X(C34H52P2)]
> New FWG=C02 [C2(Rh1H1),X(C34H52P2)]
> Error termination via Lnk1e in /home/chem1/g03_dir/g03/l202.exe at Fri
> Oct
> 13 02:55:03 2006.
>
> I've tried to change the grid, but I've had no success with that idea.
> What
> about step size?
>
> Thanks.
>
> ------=_Part_54217_32474097.1161011524714
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> does anyone know how to avoid breaking the symmetry in optimizations in
> Gaussian? for example, here is the end of one my files:
> <br><br>Leave Link 103 at Fri Oct 13 02:55:01 2006,
> MaxMem= 73400320
cpu:
> 10.1<br> (Enter /home/chem1/g03_dir/g03/l202.exe)
> <br> Stoichiometry
C34H53P2Rh<br> Framework
> group C2[C2(RhH),X(C34H52P2)]<br> Deg. of
freedom
> 132<br> Full point
>
group
> C2
NOp 2<br> Omega: Change
> in point group or standard orientation.<br><br>
> Old FWG=C02
[C2(H1Rh1),X(C34H52P2)]<br> New FWG=C02
> [C2(Rh1H1),X(C34H52P2)]<br> Error termination via Lnk1e in
> /home/chem1/g03_dir/g03/l202.exe at Fri Oct 13 02:55:03
2006.<br><br>I've
> tried to change the grid, but I've had no success with that idea.
> What about step size?
> <br><br>Thanks.<br><br>
>
> ------=_Part_54217_32474097.1161011524714-->
>
>
>
--
Krzysztof Zborowski
Faculty of Chemistry
Jagiellonian University
3 Ingardena Street
30-060 Krakow
Poland
phone: +48(12)632-4888 ext. 2064 or 2067
fax: +48(12)634-05-15
email: zborowsk[-]chemia.uj.edu.pl
ICQ 158385743
gg 3817259
skype kzys70