From owner-chemistry@ccl.net Wed Oct 19 12:09:01 2005 From: "Stan van Gisbergen vangisbergen{=}scm.com" To: CCL Subject: CCL: W:Bond order Message-Id: <-29660-051019114154-10999-m7KunJu3S8j51Odnr7nSgA(~)server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-34--1045842834 Date: Wed, 19 Oct 2005 16:38:16 +0200 Mime-Version: 1.0 (Apple Message framework v619.2) Sent to CCL by: Stan van Gisbergen [vangisbergen=-=scm.com] --Apple-Mail-34--1045842834 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Dear Yang Zhen Na, ADF2005 can calculate bond orders using the Nalewajski-Mrozek approach. (Nalewajski, R.F.; Mrozek, J.; Michalak, A. International Journal of =20= Quantum Chemistry 1997, 61, 589.) This method gives results that are less basis set dependent than other =20= methods. It has also been successfully applied to transition metal compounds =20 with large basis sets: http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/=20 page190.html#keyscheme%20BONDORDER In addition the Gopinathan-Jug and Mayer bond order indices are =20 calculated for comparison. I do not think these bond orders are very time-consuming to calculate. Best regards, Stan van Gisbergen On Oct 18, 2005, at 8:20 PM, Eduard Matito eduard()stark.udg.es wrote: > > Sent to CCL by: Eduard Matito [eduard{=3D}stark.udg.es] > It depends on what you mean by "large", but maybe you can try using =20= > fuzzy-atom bond orders. > Check for instance: Mayer, Salvador CPL 383 (2004) 368. They give =20 > their program for free. > It has applied to C60, and maybe you can go further ... > > yang zhen na yangzn553/anenu.edu.cn wrote: > >> Sent to CCL by: "yang zhen na" [yangzn553**nenu.edu.cn] >> How to calculate the bond order of large molecule?> >> >> >> >> > > > > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please =20 > change=20> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=20= > +-+ > > > > Dr. S.J.A. van Gisbergen =A0 =A0 =A0 Scientific Computing & Modelling NV Theoretical Chemistry, Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 vangisbergen%scm.com =A0 http://www.scm.com Please note NEW FAX AND TELEPHONE NUMBERS: T: +31-20-5987626 =A0 =A0 F: +31-20-5987629 =A0 =A0 =A0 --Apple-Mail-34--1045842834 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=ISO-8859-1 Dear Yang Zhen Na, ADF2005 can calculate bond orders using the Nalewajski-Mrozek approach. (Nalewajski, R.F.; Mrozek, J.; Michalak, A. International Journal of Quantum Chemistry 1997, 61, 589.) This method gives results that are less basis set dependent than other methods. It has also been successfully applied to transition metal compounds with large basis sets: = http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page190.html#keyscheme= %20BONDORDER ArialIn addition the Gopinathan-Jug and Mayer bond order indices are calculated for comparison.=20 I do not think these bond orders are very time-consuming to calculate.=20= Best regards, Stan van Gisbergen On Oct 18, 2005, at 8:20 PM, Eduard Matito eduard()stark.udg.es wrote: Sent to CCL by: Eduard Matito [eduard{=3D}stark.udg.es] It depends on what you mean by "large", but maybe you can try using fuzzy-atom bond orders. Check for instance: Mayer, Salvador CPL 383 (2004) 368. They give their program for free. It has applied to C60, and maybe you can go further ... yang zhen na yangzn553/anenu.edu.cn wrote: Sent to CCL by: "yang zhen na" [yangzn553**nenu.edu.cn] How to calculate the bond order of large molecule?> =20 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_message=20Job advertisements: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txtDr. S.J.A. van Gisbergen =A0 =A0 =A0 Scientific Computing & Modelling NV Theoretical Chemistry, Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 vangisbergen%scm.com =A0 http://www.scm.com Please note NEW FAX AND TELEPHONE NUMBERS: T: +31-20-5987626 =A0 =A0 F: +31-20-5987629 =A0 =A0 =A0 --Apple-Mail-34--1045842834--