[CP2K-user] LRIGPW basis set
Phillip Seeber
phillip... at googlemail.com
Thu Feb 21 15:34:17 UTC 2019
Dear all,
i would like to use the LRIGPW scheme for optimisation of a cell with a non
orthorhombic crystal. It is a cobalt complex. From the data directory, i
can only find LRIGPW basis sets for very few elements and a quick search of
literature also did not provide anything else. Now
https://www.cp2k.org/howto:lrigpw states that "Auxiliary basis sets are
available for the MOLOPT basis sets. All auxiliary basis sets have been
generated by simple geometric progression without any need for further
optimization." Is there a reasonably easy way to construct the LRIGPW basis
sets by myself from the Molopt basis sets? I cannot find anything in the
manual.
Best wishes
Phillip
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190221/d09d2e3b/attachment.htm>
More information about the CP2K-user
mailing list