[CP2K:7874] Re: Availability of MOLOPT basis sets
laifeng... at gmail.com
Thu Jun 30 16:30:57 CEST 2016
I would appreciate it if you could share the optimised TZVP/TZV2P basis
sets with me. My email address is laifeng... at gmail.com. And i am quite
sure that my input is the same as yours, so i am very confused about how to
get the paramenters in CBS.
在 2016年6月30日星期四 UTC+8下午8:44:53，S Ling写道：
> My slides serve as a guide, and not all details were included. If you run
> your own calculations following my slides, you should be able to find a new
> file "OPT_BASIS" in your directory, which contains the optimised exponents.
> The "Na CBS" basis set which you see on Slide 20 is not generated by the
> ATOM code. It was manually constructed, with optimised exponents from
> atomic calculations using the ATOM code. I am not sure how you got the 40
> exponents in your output, but they seem like even-tempered basis set which
> CP2K uses to optimise pseudopotentials. I suspect your input is different
> from what I included in my slides.
> To be short: I have optimised TZVP/TZV2P basis sets for majority of the
> elements in the periodic table (including Cu) which I hope to release in
> this summer. If you want to try the Cu basis set now, please send me an
>> 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
>> and P_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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