Basis set

simin pahlavi simin.... at gmail.com
Sun Jun 10 15:53:02 UTC 2018


Dear CP2k USERS
I have a question about basis sets.
What is the main difference between DZVP-MOLOPT-SR-GTH and DZVP-GTH-PBE 
when we use PBE or B3LYP functionals.
Which one is more relevant for hydrocarbon systems.
Best regards
Simin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180610/0265e817/attachment.htm>


More information about the CP2K-user mailing list