[CP2K:7418] MOLOPT-SR-GTH Training Molecules
cjohns... at qub.ac.uk
Wed Feb 10 11:05:12 CET 2016
Thank you for your help.
On Wednesday, 10 February 2016 00:49:41 UTC, S Ling wrote:
> 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:
>> 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 Johnston
>> *Queen's University Belfast*
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