From owner-chemistry@ccl.net Wed Aug 20 14:54:00 2014 From: "Radu I radudownload[-]gmail.com" To: CCL Subject: CCL:G: what program gives the real symmetry? G09w or GaussView5.0.8 Message-Id: <-50412-140820143138-21511-VnuubneqKp0u71cLiWQJbA-,-server.ccl.net> X-Original-From: "Radu I" Date: Wed, 20 Aug 2014 14:31:38 -0400 Sent to CCL by: "Radu I" [radudownload(a)gmail.com] Dear CCL users, For a Gaussian output file, one can find information about symmetry by either reading the output file (A) or by using the GaussView package (via Results>Summary (B) or via Edit>Point Group(C)). In my case, some systems (same molecule but different functionals et al) posses a symmetry according to G09w and a different one when viewing the results using GaussView (sometimes even this package gives different symmetries: using (B) I find C2v, while using (C) I get C4v, or another example (B) gives C4v while (C) gives D4d). What of the above give the real symmetry of my system? I thank you for your time and for your support! PS. The strings I'm looking for in the Gaussian output file are "Framework group" and "\PG". In the case of the (C) method, I'm just enabling the point group symmetry from the window opened by Edit>Point Group; this gives the "Current point group". From owner-chemistry@ccl.net Wed Aug 20 16:11:00 2014 From: "Brian Skinn bskinn|*|alum.mit.edu" To: CCL Subject: CCL:G: what program gives the real symmetry? G09w or GaussView5.0.8 Message-Id: <-50413-140820155001-31208-PAKw9eaefBd7wtZSJtr8HA:+:server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=047d7bb0498e7bbdcd050114e80f Date: Wed, 20 Aug 2014 15:49:34 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn,+,alum.mit.edu] --047d7bb0498e7bbdcd050114e80f Content-Type: text/plain; charset=UTF-8 I have found the VMD Symmetry Tool to be useful in evaluating symmetry, in particular since it allows user selection of the tolerance for deviations from ideal symmetry, and provides a fair bit of information about the symmetry elements found. On Wed, Aug 20, 2014 at 2:31 PM, Radu I radudownload[-]gmail.com < owner-chemistry(0)ccl.net> wrote: > > Sent to CCL by: "Radu I" [radudownload(a)gmail.com] > > Dear CCL users, > > For a Gaussian output file, one can find information about symmetry by > either reading the output file (A) or by using the GaussView package (via > Results>Summary (B) or via Edit>Point Group(C)). In my case, some systems > (same molecule but different functionals et al) posses a symmetry according > to G09w and a different one when viewing the results using GaussView > (sometimes even this package gives different symmetries: using (B) I find > C2v, while using (C) I get C4v, or another example (B) gives C4v while (C) > gives D4d). What of the above give the real symmetry of my system? > > I thank you for your time and for your support! > > > PS. The strings I'm looking for in the Gaussian output file are "Framework > group" and "\PG". In the case of the (C) method, I'm just enabling the > point group symmetry from the window opened by Edit>Point Group; this gives > the "Current point group".> > > --047d7bb0498e7bbdcd050114e80f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I have found the VMD Symmetry Tool to be useful in evaluati= ng symmetry, in particular since it allows user selection of the tolerance = for deviations from ideal symmetry, and provides a fair bit of information = about the symmetry elements found.



On Wed, Aug 20, 2014 at 2:31 PM, Radu I radudownload[-]gmail.com <owner-chemistry(0)ccl.net> wr= ote:

Sent to CCL by: "Radu=C2=A0 I" [radudownload(a)gmail.com]

Dear CCL users,

For a Gaussian output file, one can find information about symmetry by eith= er reading the output file (A) or by using the GaussView package (via Resul= ts>Summary (B) or via Edit>Point Group(C)). In my case, some systems = (same molecule but different functionals et al) posses a symmetry according= to G09w and a different one when viewing the results using GaussView (some= times even this package gives different symmetries: using (B) I find C2v, w= hile using (C) I get C4v, or another example (B) gives C4v while (C) gives = D4d). What of the above give the real symmetry of my system?

I thank you for your time and for your support!


PS. The strings I'm looking for in the Gaussian output file are "F= ramework group" and "\PG". In the case of the (C) method, I&= #39;m just enabling the point group symmetry from the window opened by Edit= >Point Group; this gives the "Current point group".



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