[CP2K:8651] Aluminium TZV2P-MOLOPT BASIS SET

donaldducksdaughter donaldduc... at gmail.com
Mon Feb 6 18:11:36 UTC 2017

Thank you so much! It was not included in my cp2k/data directory. 


Am Montag, 6. Februar 2017 18:35:43 UTC+1 schrieb S Ling:
> Dear Julia,
> Please have a look at the basis sets included in the BASIS_MOLOPT_UCL file 
> which we recently uploaded to trunk version of the code. The file is in the 
> $CP2K/co2k/data directory if you download the trunk version of the code, or 
> you can download it directly from here:
> https://sourceforge.net/p/cp2k/code/17747/tree/trunk/cp2k/data/BASIS_MOLOPT_UCL 
> <https://www.google.com/url?q=https%3A%2F%2Fsourceforge.net%2Fp%2Fcp2k%2Fcode%2F17747%2Ftree%2Ftrunk%2Fcp2k%2Fdata%2FBASIS_MOLOPT_UCL&sa=D&sntz=1&usg=AFQjCNEk-1_RtiFx9fb_Yo8UykayErAYKA>
> We have generated TZVP/TZV2P quality for majority of the heavy elements in 
> the periodic table to be used together with GTH pseudopotential. These 
> basis sets should be more complete than the SZV/DZVP-MOLOPT basis sets 
> included in the original BASIS_MOLOPT file.
> SL
> On 6 February 2017 at 17:15, donaldducksdaughter <donald... at gmail.com 
> <javascript:>> wrote:
>> Dear all, 
>> I'm interested in obtaining a MOLOPT basis set for use with GTH pseudo 
>> potentials (which cannot be found in the cp2k/data or on the github 
>> website). I'm specifically interested in a TZV2P MOLOPT basis set for 
>> Aluminium (Al). The highest order MOLOPT Al basis set for use with the GTH 
>> pseudo potential, which I could find, is the DZVP-MOLOPT-SR-GTH. For 
>> consistency with respect to the other atoms in my system, I would like to 
>> use this for Aluminium unusual basis set. How would I be able to generate 
>> this or has this basis set already been generated? However, for a 
>> non-MOLOPT basis set the Al TZV2P-GTH Al basis set is available. Hence, would 
>> you recommend moving all my atoms to non-molopt basis sets instead?
>> Thanks for taking the time to read this request.
>> Many thanks in advance.
>> Best wishes,
>> Julia
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170206/b2a40cc9/attachment.htm>

More information about the CP2K-user mailing list