From owner-chemistry@ccl.net Mon Sep 11 07:52:00 2006 From: "Aggelos Avramopoulos aggavramop-$-yahoo.gr" To: CCL Subject: CCL: {CCL}: POST DOC POSITION OFFER Message-Id: <-32515-060911073504-15208-8UBvoV/Hs7aRqAksO07kdA(_)server.ccl.net> X-Original-From: Aggelos Avramopoulos Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1067026274-1157972899=:53461" Date: Mon, 11 Sep 2006 12:08:19 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Aggelos Avramopoulos [aggavramop,yahoo.gr] --0-1067026274-1157972899=:53461 Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 8bit ANNOUNCEMENT We wish to recruit an experienced researcher* for two years. The salary of the recruited scientist will be funded by the Transfer of Knowledge programme of the European Union. This person will work at the National Hellenic Research Foundation (NHRF), Athens, Greece. The successful applicant must have an expertise in the SIESTA methodology. This technique will be used to compute the linear and non-linear optical properties of a series of fullerenes. In addition the employed researcher will transfer his expertise, in the SIESTA technique, to the other members of the NHRF team. Researchers, from the Universities of Cambridge, Girona and Nagoya will participate in the project. The job is available from the 1/10/06. Applications consisting of CV and the names two referees should be sent by e-mail to Dr M. G. Papadopoulos, mpapad]=[eie.gr. *Experienced researchers are defined as i)researchers having at least 4 years of research experince (full-time equivalent) since gaining a university diploma giving them access to doctoral studies (the degree must entitle the holder to embark on doctoral studies, without having to acquire any further qualifications), in the country in which the degree/diploma was obtained or ii) researchers already in possession of a doctoral degree, independently of the time taken to acquire it. --------------------------------- Χρησιμοποιείτε Yahoo! Βαρεθήκατε τα ενοχλητικά μηνύ ματα (spam); Το Yahoo! Mail διαθέτει την καλύτερη δυνατή προστασία κατά των ενοχλητικών μηνυμάτων http://login.yahoo.com/config/mail?.intl=gr --0-1067026274-1157972899=:53461 Content-Type: text/html; charset=iso-8859-7 Content-Transfer-Encoding: 8bit  
ANNOUNCEMENT
We wish to recruit an experienced researcher* for two years.
The salary of the recruited scientist will be  funded by the Transfer
of Knowledge programme of the European Union. This person
will work at the National Hellenic Research Foundation (NHRF),
Athens, Greece. The successful applicant must have an expertise
in the SIESTA methodology. This technique will be used to compute
 the linear and non-linear optical properties  of a series of fullerenes.
In addition the employed researcher will transfer his expertise,
in the SIESTA technique, to the other members of the NHRF team.
Researchers, from the Universities of Cambridge, Girona and Nagoya
will participate in the project. The job is available from the 1/10/06.
Applications consisting of CV and  the names two referees should be
sent by e-mail to  Dr M. G. Papadopoulos, mpapad]=[eie.gr.
 
*Experienced researchers are defined as i)researchers having
at least 4 years  of research experince (full-time equivalent)
since gaining a university diploma giving them access to doctoral
 studies (the degree must entitle the holder  to embark on doctoral
 studies, without having to acquire any further qualifications),
in the country in which the degree/diploma was obtained or
ii) researchers already in possession of a doctoral degree,
independently  of the time taken to acquire it.

Χρησιμοποιείτε Yahoo!
Βαρεθήκατε τα ενοχλητικά μηνύ ματα (spam); Το Yahoo! Mail διαθέτει την καλύτερη δυνατή προστασία κατά των ενοχλητικών μηνυμάτων
http://login.yahoo.com/config/mail?.intl=gr --0-1067026274-1157972899=:53461-- From owner-chemistry@ccl.net Mon Sep 11 09:30:00 2006 From: "Shireen Al Falah shireenfalah . hotmail.com" To: CCL Subject: CCL: Energy convergence around conical intersection Message-Id: <-32516-060911034528-14606-2RDTRT2msSiDENvGEGjzDA^server.ccl.net> X-Original-From: "Shireen Al Falah" Content-Type: text/plain; format=flowed Date: Mon, 11 Sep 2006 08:33:20 +0200 Mime-Version: 1.0 Sent to CCL by: "Shireen Al Falah" [shireenfalah*o*hotmail.com] Thank you for the reply. I think I should clarify how i perform the excited state energy calculations. I ran state averaged calculations using zero weight for the ground state. Sometimes, I have to increase the weight of the ground state so as to obtain convergence in the excited state. This happens for the points around the conical intersection. >My experience is that what affect convergence most is the initial >guess you use. This is a point I am wondering about. What I know is that the initial guess would just help in reaching convergence but no matter what is the initial guess, when the system reach convergence, it always reaches the same point no matter what is the initial guess. THe point confuses me here is that, around the conical intersection, reading different molecular orbitals would lead to different energy (converged of course). This is what we find practically, I am wondering if there is a theoretical background or an explanation for this. From owner-chemistry@ccl.net Mon Sep 11 13:10:00 2006 From: "Dr. Seth Olsen s.olsen1||uq.edu.au" To: CCL Subject: CCL: Energy convergence around conical intersection Message-Id: <-32517-060911120300-29018-dSTmc4k7q7/tZkHuJp78Ew-,-server.ccl.net> X-Original-From: "Dr. Seth Olsen" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 12 Sep 2006 01:19:49 +1000 MIME-Version: 1.0 Sent to CCL by: "Dr. Seth Olsen" [s.olsen1]~[uq.edu.au] Hi Shirin, CASSCF calculations with zero ground state weight will often behave strangely at geometries far from an intersection. I am suprised that these difficulties have only now arisen. I'm not sure I understand, but my suspicion is that by setting up a different initial guess, you are converging to different diabatic states involved in the intersection. In this case the energy would be different. It may be useful to also examine some observable which clearly distinguishes each state (such as the dipole, the expectation value of or something else) rather than the orbitals. It might then become clearer what is going on. Cheers, Seth Shireen Al Falah shireenfalah . hotmail.com wrote: >Sent to CCL by: "Shireen Al Falah" [shireenfalah*o*hotmail.com] >Thank you for the reply. I think I should clarify how i perform the excited >state energy calculations. I ran state averaged calculations using zero >weight for the ground state. Sometimes, I have to increase the weight of the >ground state so as to obtain convergence in the excited state. This happens >for the points around the conical intersection. > > > >>My experience is that what affect convergence most is the initial >>guess you use. >> >> > >This is a point I am wondering about. What I know is that the initial guess >would just help in reaching convergence but no matter what is the initial >guess, when the system reach convergence, it always reaches the same point >no matter what is the initial guess. >THe point confuses me here is that, around the conical intersection, reading >different molecular orbitals would lead to different energy (converged of >course). This is what we find practically, I am wondering if there is a >theoretical background or an explanation for this.> > > > >