Availability of MOLOPT basis sets
Christopher O'Brien
cjobr... at gmail.com
Sat Mar 21 17:06:34 UTC 2015
I am interested in obtaining additional MOLOPT basis sets for use with the
GTH pseudopotentials. Specifically, I am investigating a mineral with Si,
O, H, and Ca. The only Ca basis set for use with the GTH pseudo potential
is of the DZVP-SR type. All of the other elements are using TZV2P basis
sets. I understand that for Ca+/+2, a short range potential might be
acceptable, but for consistently I would like to obtain the same basis set
for all of the atoms in the system.
Are there other Pseudopotential/basis pairs available that may be used with
CP2K?
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