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Unformatted text preview: Optimize all structures with the script and look at the relative energies. Are all conformers stable? 2 Dispersion Dispersion: do the examples in 5DISPERSION-example 1 6DNAbasepairs : Optimize the structures with and without dispersion. What do you nd? 7benzene: optimize with and without dispersion. 8peptides: Only do single point energies with Dispersion for the struc-tures and for those of 4peptides. Get a feeling, at which size dispersion starts to matter. 3 Vibrational frequencies Calculate the vibrational frequencies of water in 10vib/h2o . 4 MD Look at the inputle doh.dyn in 11MD . After running, move all out.gen*v to another place, and then run Rcollect to get the trajectory XMO. 2...
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This note was uploaded on 12/07/2011 for the course CHEM 350 taught by Professor Duanejohnson during the Summer '06 term at University of Illinois, Urbana Champaign.
- Summer '06