basis set generation
satya
satyanaray... at gmail.com
Fri Nov 21 06:22:55 UTC 2014
Dear CP2K users,
I want to perform optimization calculations of periodic system contains the
Tb atom using CP2K-2.4.0. The psuedopotential corresponds to LDA exchange
correlation function has gotten for Tb atom
from http://cp2k.web.psi.ch/potentials/ website. Whereas, the basis set for
Tb is not available in tests/QS/BASIS_MOLOPT directory. I have gone through
cp2k mailing list where people suggested to generate basis set from
http://cp2k.berlios.de/ website. Here, we do not have an access for this
website. Can anyone please suggest, is there any alternative way to
generate basis set manually for cp2k. Your help would be greatly
appreciated.
Thanks in advance.
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