I'm looking for the optimized structures and coordinates of Fulle= renes, Metallofullerenes and their derivatives for my students. I will= be helpful if anyone takes me to the right direction to get the required.<= /div>

--
Regards,
Dr. Sanjay

------=_Part_155959_12727223.1148391856149-- From owner-chemistry@ccl.net Tue May 23 11:32:00 2006 From: "Reinaldo Pis Diez pis_diez|-|yahoo.com.ar" To: CCL Subject: CCL:G: Error when trying to run Gaussian98 Message-Id: <-31816-060523112133-20815-8+4vcRJZBkwaSgsIpMiJ2Q*o*server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 23 May 2006 11:19:51 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [pis_diez : yahoo.com.ar] Hi Mikkel, > > bash: /home/qcsoft/g98/bsd/g98.login: line 70: syntax error: unexpected end of file > If you're using bash shell you have to source g98.profile instead of g98.login. Hope this helps, Reinaldo ______________________________________________________ Yahoo! Autos. Más de 3.000 vehículos vendidos por mes. ¿Qué esperás para vender el tuyo? Hacelo ahora y ganate un premio de Yahoo! http://autos.yahoo.com.ar/vender/ From owner-chemistry@ccl.net Tue May 23 15:28:01 2006 From: "Laura Lynn Parker laura-parker%uiowa.edu" To: CCL Subject: CCL:G: Frozen Cartesian Coordinates in Gaussian Message-Id: <-31818-060523133407-4673-FDAHXLtQDd1FvdKyLJQ18A[a]server.ccl.net> X-Original-From: "Laura Lynn Parker" Date: Tue, 23 May 2006 13:34:05 -0400 Sent to CCL by: "Laura Lynn Parker" [laura-parker(-)uiowa.edu] I would like to run an optimization in Gaussian while freezing several of the atoms' cartesian coordinates. I tried several styles of input according to the manual, and I either get error messages, or I get an optimization where the cartesian coordinates are deffinatly not frozen. (i.e. If I freeze 4 atoms in a larger system and use the first 3 to reorient the starting and final geometry to the same coordinate system, the 4th atom is not in the same place.) My question is if anyone has successfully frozen cartesian coordinates in Gaussian, and if so, I would really appriciate an example input deck to work from. From owner-chemistry@ccl.net Tue May 23 21:58:00 2006 From: "Dipankar Roy dipankarroy:iitb.ac.in" To: CCL Subject: CCL:G: Frozen Cartesian Coordinates in Gaussian Message-Id: <-31819-060523215137-25938-UfkgLw0gPYi/nBhRb7yUsA---server.ccl.net> X-Original-From: "Dipankar Roy" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 24 May 2006 07:21:09 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dipankar Roy" [dipankarroy-x-iitb.ac.in] Hi, at the end of input file put the following atom1(atom no.) atom2 atom3 atom4 F hope that will work -dipankar > Sent to CCL by: "Laura Lynn Parker" [laura-parker(-)uiowa.edu] > I would like to run an optimization in Gaussian while freezing several of > the atoms' cartesian > coordinates. I tried several styles of input according to the manual, and > I either get error messages, > or I get an optimization where the cartesian coordinates are deffinatly > not frozen. (i.e. If I freeze 4 > atoms in a larger system and use the first 3 to reorient the starting and > final geometry to the same > coordinate system, the 4th atom is not in the same place.) My question is > if anyone has > successfully frozen cartesian coordinates in Gaussian, and if so, I would > really appriciate an > example input deck to work from.> > > > *********************************************** Dipankar Roy Graduate Student of Prof. R. B. Sunoj Computational Chemistry Laboratoty Dept. of Chemistry Indian Institute of Technology, Bombay India - 400076 Phone: +91-22-2576-4130(lab) *********************************************** GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. - PROF. LEN SHAPIRO, NDSU From owner-chemistry@ccl.net Tue May 23 22:33:01 2006 From: "Jose M. Cabrera-Trujillo jmct|a|axtel.net" To: CCL Subject: CCL: Coordinates of Fullerenes Message-Id: <-31820-060523142726-10551-hJWtq0yvCp4QByRJ5hAPAQ^^server.ccl.net> X-Original-From: "Jose M. Cabrera-Trujillo" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 23 May 2006 12:38:19 -0500 MIME-Version: 1.0 Sent to CCL by: "Jose M. Cabrera-Trujillo" [jmct.:.axtel.net] Hi, I have writen a program (fortran code) which get cartesian coordinates of small and giant spherical and faceted fullerenes of the family of C_60, if you want it let me know. Regards, Dr. Cabrera CCL CCL computationalchemist|a|gmail.com wrote: > Sent to CCL by: "CCL CCL" [computationalchemist##gmail.com] > ------=_Part_155959_12727223.1148391856149 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > Hi Friends, > > I'm looking for the optimized structures and coordinates of Fullerenes, > Metallofullerenes and their derivatives for my students. I will be helpful > if anyone takes me to the right direction to get the required. > > --=20 > Regards, > Dr. Sanjay > > ------=_Part_155959_12727223.1148391856149 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > >

Hi Friends,

I'm looking for the optimized structures and coordinates of Fulle= > renes, Metallofullerenes and their derivatives for my students. I will= > be helpful if anyone takes me to the right direction to get the required.<= > /div> > >

--
Regards,
Dr. Sanjay

> > ------=_Part_155959_12727223.1148391856149--> > > > -- Dr. Jos'e M. Cabrera-Trujillo Facultad de Ciencias, UASLP 78290 San Luis Potos'i, SLP MX Phone: +52 (444) 826-2488 Fax: +52 (444) 826-2321 E-mail: cabrera^galia.fc.uaslp.mx http://galia.fc.uaslp.mx/~cabrera/ --- jmct^axtel.net