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

S Ling lingsa... at gmail.com
Wed Feb 10 00:49:38 UTC 2016


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:



On 9 February 2016 at 18:21, Conrad <cjohns... at qub.ac.uk> 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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