[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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