Cool! I wish I had time right now to play with this a little. In a couple of weeks I start talking about MOs in p-chem. I'll see if I can find a use for this.
Jonathan On Feb 9, 2011, at 11:36 AM, [email protected] wrote: > Date: Wed, 9 Feb 2011 08:39:01 -0600 > From: Robert Hanson <[email protected]> > Subject: [Jmol-users] molecular orbital linear combinations > To: [email protected] > Message-ID: > <[email protected]> > Content-Type: text/plain; charset="iso-8859-1" > > I had a little time in the airport Monday and thought I would spend it > constructively. > > If you are interested in being able to visualize linear combinations > of > molecular orbitals, take a look at > > http://chemapps.stolaf.edu/jmol/docs/examples-12/motest/ > > This simple page scans a file for MOs, jumping to the frame that > contains > them, and creates two drop-down lists listing all the orbitals. > > Moving the slider (and releasing the mouse) should display a linear > combination of the two selected MOs. It uses the signed applet, so > you can > load any file you want. > > The new command syntax is: > > MO [c1 n1, c2 n2, c3 n3,....] > > For example: > > MO [0.5 20, 0.5 21] > > The coefficients are automatically normalized, so > > MO [1 20 1 21] > > is the same as > > MO [0.5 20 0.5 21] > > I'd be interested in knowing if any of the orbital viewing programs > out > there allow such combination. > > Bob Dr. Jonathan H. Gutow Chemistry Department [email protected] UW-Oshkosh Office:920-424-1326 800 Algoma Boulevard FAX:920-424-2042 Oshkosh, WI 54901 http://www.uwosh.edu/facstaff/gutow ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
