ps5 - 10.675 Assignment #5 due 11/23/04 In the last problem...

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10.675 Assignment #5 due 11/23/04 In the last problem set, you learned how to run CPMD on NCSA supercomputers. Now in this problem set, you will use CPMD to study the dynamics of a proton transferring among water molecules (H 9 O 4 + ). And you can compare what you observe with the literature report ( Nature, vol. 397 , 1999, 601). 1. The input file (H9O4) can again be copied from the directory: /u/ac/hairong/public It is also enclosed at the end of this document. Make sure to have the potentials for H and O in your potential path. They can be obtained from the above directory too: H_BLYP.PP30 and O_BLYP_glue 2. Now you need to fill up the xyz coordinates for the atoms (marked as yellow in the attached file). As in the previous problem sets, use GaussView to do this. (You can refer to the figure at the end of this document for the geometry of H 9 O 4 + system.) To save the allocated hours on NCSA, optimize the geometry in Gaussian 03 first. (This will be helpful for the convergence of your
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This note was uploaded on 11/27/2011 for the course CHEMICAL E 20.410j taught by Professor Rogerd.kamm during the Spring '03 term at MIT.

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ps5 - 10.675 Assignment #5 due 11/23/04 In the last problem...

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