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       SEMINAR OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
        Institute for Computational Sciences and Informatics
		CSI 929  (http://science.gmu.edu/physics/)
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	     Simplified GGA and Anharmonicity: Benchmark 
		     Calculations on Molecules

		        David Clay Patton                      
      Complex Systems Theory Branch, Naval Research Laboratory           

Recent implementational improvements of the generalized gradient
approximation(GGA) have led to a simplified version which is 
parameterized entirely from fundamental constants, easier to use,
and possibly easier to improve. We have performed detailed 
calculations on the geometries, atomization energies, vibrational
energies, and infrared and Raman spectra of many first- and second-
row dimers as well as some polyatomic molecules. We also discuss
why GGA-induced changes of hydrogenic bonding are different than
for other atoms in the periodic table. In addition to a harmonic
treatment of the vibrational modes we include the contributions
of anharmonicity as well.  

	               Monday , November 11 1996
                               5:00 pm
                       Room 206, Science & Tech. I
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