From owner-chemistry@ccl.net Thu Dec 13 08:20:00 2007 From: "Sergio Emanuel Galembeck segalemb^^^usp.br" To: CCL Subject: CCL: NBO default structure Message-Id: <-35836-071213074217-19144-Po7VVrXiOm/fIOnJYe5r7w() server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Thu, 13 Dec 2007 10:41:37 -0200 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb/a\usp.br] Dear Tamar, You can choose a different structure using the $choose block. I am not sure about the energetic meaning of the resonance structure choosen by NBO. Best regards, S=C3=A9rgio Citando "etamar|fh.huji.ac.il" : > > Sent to CCL by: etamar###fh.huji.ac.il > Dear All > I wonder if the default structure of an NBO analysis is always > the lowest one in energy. > Is it possible to choose a different structure which will be lower in ener= gy? > and if so- what is the energetic meaning of the default structure? > thank you > Tamar > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > > > -=3D This is automatically added to each message by the mailing script =3D= -http://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/