[CPMD-list] open shell oxygen

Natasa Mateljevic natasa.mateljevic at yale.edu
Thu Oct 10 22:58:58 CEST 2002


Hi,
does anybody know how CPMD handels open shell triplet p oxygen, what 
keywords need to be used? I am using Vanderbilt PPs with a graphite unit 
cell that contains 64 atoms(TESR 4) and I am trying to stick oxygen on the 
surface, and eventually do dynamics, so I am wondering what is needed for 
this calculation that could turn out to be very expensive.
Thanks,
Natasa




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