exercises:2016_uzh_cmest:faq
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Which basis sets and/or pseudopotentials should I use?
When in doubt, always use the DZVP-MOLOPT-GTH basis set and the GTH-PBE pseudopotential.
In some cases (for example for tin) there is only a short-range basis set available, called DZVP-MOLOPT-SR-GTH.
You can find all available MOLOPT basis sets in BASIS_MOLOPT which is located in the folder $CP2K_DATA_DIR (after loading the CP2K module).
exercises/2016_uzh_cmest/faq.1480508666.txt.gz · Last modified: 2020/08/21 10:15 (external edit)