Availability of MOLOPT basis sets
laifeng... at gmail.com
Thu Jun 30 09:46:38 CEST 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：
> 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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