Availability of MOLOPT basis sets

S Ling lingsa... at gmail.com
Wed Mar 25 10:11:20 UTC 2015


I have attached two basis sets (TZVP + TZV2P) for Ca which I have produced 
for you. These basis sets share with same Gaussian exponents with the 
currently available basis set DZVP, but they contain more contraction 
coefficients (optimised in molecular calculations) and therefore should be 
systematically better in quality. You may do a series of calculations from 
DZVP to TZVP and to TZV2P, and check whether your target properties are 
converged. Keep in mind that the same quality of basis sets should be used 
for other elements in your system, i.e. when you use TZVP for Ca, you 
should also use TZVP for Si/O/H.


On Saturday, March 21, 2015 at 5:06:34 PM UTC, Christopher O'Brien wrote:
> I am interested in obtaining additional MOLOPT basis sets for use with the 
> GTH pseudopotentials. Specifically, I am investigating a mineral with Si, 
> O, H, and Ca. The only Ca basis set for use with the GTH pseudo potential 
> is of the DZVP-SR type. All of the other elements are using TZV2P basis 
> sets. I understand that for Ca+/+2, a short range potential might be 
> acceptable, but for consistently I would like to obtain the same basis set 
> for all of the atoms in the system. 
> Are there other Pseudopotential/basis pairs available that may be used 
> with CP2K? 
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