[CP2K-user] How to generate a new all-electron basis set
Natalie Holzwarth
nat... at wfu.edu
Tue Apr 28 15:46:37 UTC 2020
This seems like a very silly question, but from the forum and tutorials,
particularly from Sanliang Ling of University College London from the
4th CP2K Tutorial, 31st August – 4th September 2015, it seems that I should
be able to output an all electron Gaussian orbital dataset using ATOM.
However, using
the sample input files provided in the tests/ATOM directory, I have not
been able to figure out how to get the output of the dataset parameters in
the
cp2k format such as in your data subdirectory or from the basis set
exchange -- https://www.basissetexchange.org/. Thanks in advance for any
suggestions. Sincerely, Natalie Holzwarth
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