From owner-chemistry@ccl.net Sat May 31 12:46:00 2008 From: "Radoslaw Kaminski rkaminski.rk[-]gmail.com" To: CCL Subject: CCL:G: Gaussian03 and symmetry Message-Id: <-37064-080531114832-2625-35fPAQyuEpBo8i2akzbSsg-.-server.ccl.net> X-Original-From: "Radoslaw Kaminski" Date: Sat, 31 May 2008 11:48:28 -0400 Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk()gmail.com] Hello everybody, I have started calculations of some bigger molecule using Gaussian03 and I have used some symmetry constrains (exactly to -1 point group). Therefore I have written in the input file the following: # B3LYP/Gen Pseudo=Read Opt Symm(Pg=Ci) When I have tested the calculation on my Windows computer the symmetry was found properly but on the Linux machine it didn't found it. It is written something like this, in the output file: Symm InNGrp=Ci InAxis=0 but the Framework group and other are given as C1... I have symmetrized my molecule in GaussView and the parameters in Z-matrix are given in good order and with proper magnitude. I'd be very grateful if somebody could explain it to me. Best wishes Radoslaw Kaminski From owner-chemistry@ccl.net Sat May 31 13:24:01 2008 From: "Radoslaw Kaminski rkaminski.rk(~)gmail.com" To: CCL Subject: CCL:G: Gaussian03 and symmetry Message-Id: <-37065-080531125436-11893-rl53W/IfJH0c7jMcFnyjkg%%server.ccl.net> X-Original-From: Radoslaw Kaminski Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-2; format=flowed Date: Sat, 31 May 2008 17:55:57 +0200 MIME-Version: 1.0 Sent to CCL by: Radoslaw Kaminski [rkaminski.rk .. gmail.com] Hello everybody, I have started calculations of some bigger molecule using Gaussian03 and I have used some symmetry constrains (exactly to -1 point group). Therefore I have written in the input file the following: # B3LYP/Gen Pseudo=Read Opt Symm(Pg=Ci) When I have tested the calculation on my Windows computer the symmetry was found properly but on the Linux machine it didn't found it. It is written something like this, in the output file: Symm InNGrp=Ci InAxis=0 but the Framework group and other are given as C1... I have symmetrized my molecule in GaussView and the parameters in Z-matrix are given in good order and with proper magnitude. I'd be very grateful if somebody could explain it to me. Best wishes Radoslaw Kaminski