MOLOPT-SR-GTH Training Molecules
cjohns... at qub.ac.uk
Tue Feb 9 19:21:31 CET 2016
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.
*Queen's University Belfast*
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