From owner-chemistry#* at *#ccl.net Tue Oct 17 09:46:00 2006 From: "zborowsk#chemia.uj.edu.pl" To: CCL Subject: CCL:G: optimizations in gaussian break symmetry Message-Id: <-32818-061017072905-15977-D5iGlpK55rsIYwKNzII0YA++server.ccl.net> X-Original-From: zborowsk-*-chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Tue, 17 Oct 2006 12:46:39 +0200 (CEST) MIME-Version: 1.0 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: >

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--> > > > -- 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