From owner-chemistry@ccl.net Sat Jul 16 09:48:01 2011 From: "Anita Das anitadas.chem^^gmail.com" To: CCL Subject: CCL: Longuet-Higgins sign change Message-Id: <-45094-110716002323-9413-WAblihHHRp0J61iRYD+s6w^server.ccl.net> X-Original-From: Anita Das Content-Type: multipart/alternative; boundary=20cf3071c98a01aaa004a8282093 Date: Sat, 16 Jul 2011 09:53:15 +0530 MIME-Version: 1.0 Sent to CCL by: Anita Das [anitadas.chem%gmail.com] --20cf3071c98a01aaa004a8282093 Content-Type: text/plain; charset=ISO-8859-1 Dear all, We know that according to Longuet-Higgins theorem, if the wave function changes sign when transported adiabatically around the loop in CS, then there must be a point of degeneracy within this loop. I am doing the state average MCSCF calculation in a system which has cs symmetry configuration . After detecting the position of conical Intersection(CI) between two A' states, I tagged the largest coefficient vector of the MCSCF wave function around the CI, but the coefficient vector changes sign several times.I am very confused about the result. Am I doing something wrong? Any comments on this matter will be greatly appreciated. Thanks in advance. anita ** --20cf3071c98a01aaa004a8282093 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,
=A0=A0=A0=A0 We know that according to Longuet-Higgins theorem= , if the wave function changes sign when transported adiabatically around the loop in CS, then there must be a point of degeneracy within this loop. I am doing the state average MCSCF calculation in a system which has cs symmetry configuration . After detecting the position of conical Intersection(CI) between two A' states, I tagged the largest coefficient vector of the MCSCF wave function around the CI, but the coefficient vector changes sign several times.I am very confused about the result. Am I doing something wrong?

Any comments on this matter will be greatly appreciated.
Thanks in a= dvance.
=A0 anita



--20cf3071c98a01aaa004a8282093-- From owner-chemistry@ccl.net Sat Jul 16 19:23:01 2011 From: "may abdelghani may01dz-*-yahoo.fr" To: CCL Subject: CCL: Qualitative Molecular orbital analysis with DFT Message-Id: <-45095-110716192025-14251-9P5A8PsTgh2xd7Zn/liw3Q~~server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1021109598-1310858415=:63436" Date: Sun, 17 Jul 2011 00:20:15 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz_._yahoo.fr] --0-1021109598-1310858415=:63436 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable =0A=0AHello, =0A=0AWhy we still do The Qualitative Molecular orbital analysis with Exten= d Huckel calculation?=0A=0AWhy cannot we do this task by DFT method,=0AWher= e is the problem? Otherwise what we mean by=0AQualitative Molecular orbital= analysis?=0A=0A --0-1021109598-1310858415=:63436 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
=0A=0A

Hello,

=0A=0A

Why we still<= /span> do= The Qualitative Molecular orbital a= nalysis with Extend Huckel calculation?

=0A=0A

Why cannot we do this task by DFT met= hod,=0AWhere is the problem? Otherwise what we mean by=0AQualitative<= /span> Molecular orbital analysis?

=0A=0A
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