Availability of MOLOPT basis sets
cjobr... at gmail.com
Tue Mar 24 04:13:46 UTC 2015
I am very new to CP2K and have dabbled in Quantum Chemistry once a few
years ago (NWCHEM). Usually I'm a MD/MC person, but when I'm working at the
electronic structure level, I'm most comfortable with plane waves codes
(VASP/Quantum Espresso). Consequently, I am a bit nervous about trying to
generate my own basis set. I don't know enough about how they are
constructed to feel comfortable performing a reference calculation or
deciding on contraction coefficients.
That being said, I hope that someone can enlighten me as to the meaning of
the 'SR' option. Why should be basis be considered to be diffuse and still
be called 'short-range'? Why does CP2K not have any non-short range basis
sets for anything heavier than F? Will the DZVP-SR basis work well for Ca
ions and Ca-O in clay?
Thanks for your responses,
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