[CP2K:7418] MOLOPT-SR-GTH Training Molecules

Conrad cjohns... at qub.ac.uk
Wed Feb 10 11:05:12 CET 2016


Perfect!

Thank you for your help.

Best regards,
Conrad

On Wednesday, 10 February 2016 00:49:41 UTC, S Ling wrote:
>
> Hi
>
> Please have a look at the Supporting Information of this paper: Phys. 
> Chem. Chem. Phys., 2005,7, 3297-3305. It includes the molecules which were 
> used to produce the MOLOPT basis sets and ADMM basis sets. You may also 
> find more information on how to optimise basis sets in CP2K from:
>
>
> https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_basis_pseudo.pdf
>
> SL
>
>
> On 9 February 2016 at 18:21, Conrad <cjoh... at qub.ac.uk <javascript:>> 
> wrote:
>
>> Dear all,
>>
>> In the MOLOPT library of basis functions, the sets come in a standard 
>> form for the elements, H to Cl, and in a "short-ranged" flavour for H to Rn.
>>
>> I see that procedure and the training molecules that were used to produce 
>> the standard MOLOPT sets are detailed in the paper by Joost VandeVondele 
>> and Juerg Hutter ( J. Chem. Phys. 127, 114105 (2007) ), but I guess that 
>> the MOLOPT-SR sets were a later addition. 
>>
>> Is there any documentation available describing the reference molecules 
>> used for the production of the MOLOPT-SR sets, please? The motivation for 
>> this question is that I'm interested in extending some elements to TZ 
>> quality, and would like to try and reproduce some of the existing DZ sets 
>> to satisfy myself that I'm on the right path.
>>
>>
>>
>> Many thanks for your comments.
>>
>> Best regards,
>> Conrad
>>
>> ----------
>> Conrad Johnston 
>> *Queen's University Belfast*
>>
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>
>
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