Availability of MOLOPT basis sets

Christopher O'Brien cjobr... at gmail.com
Tue Mar 24 04:13:46 UTC 2015

S Ling,
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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