MOLOPT-SR-GTH Training Molecules

Conrad cjohns... at
Tue Feb 9 18:21:31 UTC 2016

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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list