Availability of MOLOPT basis sets

Feng Lai laifeng... at gmail.com
Thu Jun 30 07:46:38 UTC 2016


I want to produce the basis sets(TZVP + TZV2P) for copper as what you 
summarized in your slides. Firstly, i followed the example as you printed 
in your slides, but i  can't obtain the result as you got and printed in 
the next slide.Below are my some problems that confused me a lot:
1.I have no idea how to set the PP_BASIS section paramenters(S_EXPONENTS 
2.I got 40 exponents for every momentum in my result, and the maximum 
number of the exponent is 292075412.34116322. it is much higher than i have 
never seen before.Is the error that cause the unreasonable result.
3. And according to your computation result, I can't get the Na CBS as you 
printed the next slide.Is that the format problem?





在 2015年3月25日星期三 UTC+8下午6:11:20,S Ling写道:
> Hi
> 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.
> SL
> 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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