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