[CP2K:7874] Re: Availability of MOLOPT basis sets

S Ling lingsa... at gmail.com
Thu Jun 30 12:44:51 UTC 2016


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


On 30 June 2016 at 09:46, Feng Lai <laifeng... at gmail.com> wrote:

> Hi
> 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?
> <https://lh3.googleusercontent.com/-zV5mHTQ_q8c/V3TM8DddMmI/AAAAAAAAAFg/etntnmrXst4t0UQmYVtKNbjBakn5E4E8wCLcB/s1600/slide1.PNG>
> 1
> <https://lh3.googleusercontent.com/-6qnwtKfpojQ/V3TM4oNbQMI/AAAAAAAAAFY/u9RjrGgrZLsZwpreOM-ZcVzHPxv3Mzj-wCLcB/s1600/slide2.PNG>
> 2
> <https://lh3.googleusercontent.com/-VxJIMoSaVf8/V3TM_3lbR2I/AAAAAAAAAFo/k_kukcpjeKk2UhwzuQpQ10L_fKj1pnUYACLcB/s1600/slide3.PNG>
> 3
> <https://lh3.googleusercontent.com/-3Htptjhkkjo/V3TOJltgkNI/AAAAAAAAAGA/SDmulhaZ_o0T1mAbvLNdJtQ6oP-PH7bbACLcB/s1600/myresult.PNG>
> myresult
> 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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