Pseudopotential for M06-L
August Melcher
august... at gmail.com
Tue Jun 10 21:47:10 UTC 2014
Hello all,
I'm interested in performing condensed phase AIMD simulations using the
M06-L functional and I'm trying to decide which pseudopotential to use.
Would anyone recommend one of the existing pseudopotentials over the
others? Will libxc functionals work with the ATOM package for
pseudopotential optimization? If so, is it likely to be worth optimizing
new pseudopotentials?
Thanks,
August
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