Availability of MOLOPT basis sets

Matthias Krack matthia... at psi.ch
Mon Mar 23 09:59:06 UTC 2015


the attached file contains a set of Ca basis sets which I generated once 
still using the old basis set generator. These basis sets rather match the 
DZVP-GTH, TZVP-GTH, TZV2P-GTH basis set type sequence. Well, no guarantee 
that they will work for your system and thus a careful checking is 
mandatory as usual.


On Sunday, 22 March 2015 21:52:48 UTC+1, Christopher O'Brien wrote:
> Does anyone know how to generate an optimized basis set/pseudopotential 
> for Ca (specifically of the TZV2P type)? I noticed that the ATOM module may 
> permit me to do this by looking at the test files. Is there instructions 
> for generating a basis/pseudo?  
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