From owner-chemistry@ccl.net Fri Jun 27 09:18:01 2008 From: "Chern Chuang r96223127() ntu.edu.tw" To: CCL Subject: CCL: MOPAC2007 polarizability calculation Message-Id: <-37269-080627011905-9588-8pF/qKXZfvpkajLefYGJIg=-=server.ccl.net> X-Original-From: "Chern Chuang" Date: Fri, 27 Jun 2008 01:19:01 -0400 Sent to CCL by: "Chern Chuang" [r96223127:_:ntu.edu.tw] Hi, I have downloaded MOPAC2007 package, both windows and linux version, and tried to calculate the polarizability and the first and second hyperpolarizabilities of some fullerenes, for which the simplest case is C60. I used keyword POLAR. And the program did run a successful geometry optimization process, but the calculated polarizabilities are seemingly very strange to me: all the components of gamma (2nd hyperpolarizability) are zero. Furthermore, for fullerenes with non-spherical shapes, for example D5h C70, the calculated polarizability alpha does not come out with the expected anisotropy, that is, the three diagonal elements of alpha are all the same and seemed to scale linearly with the size of the fullerene molecule I used for input. Both windows and linux version give the same result. I checked the manual from the official MOPAC website and couldn't find a trace of the solution to this kind of problem. Did I missed something? Great thanks to any help! Chern Chuang r96223127|,|ntu.edu.tw Chem. Dept., National Taiwan Univ., Taipei, Taiwan