[CP2K-user] [CP2K:17301] Consultations of the def2 based MOLOPT basis sets

Tianhua Wang njuwth at gmail.com
Mon Jul 11 16:43:37 UTC 2022

Dear CP2K developers,
  I am sorry to bother you for three questions about the usage of the newly 
updated "def2 based MOLOPT all electron/small core pp basis sets" developed 
by Prof. Hutter:

1. A note in the basis sets file said that these basis sets are "optimized 
for GAPW method using MOLOPT method", but this file containing both the 
all-electron basis sets and the basis sets with GTH pseudopotentials. Could 
these basis sets with GTH pseudopotentials be used in the GAPW calculations 
as well?

2. What method (i.e., GPW and GAPW) should be used if my system containing 
both the elements employing the all-electron basis sets and the basis sets 
with GTH pseudopotentials (e.g., coordination compounds of Au in aqueous 

3. Could these basis sets be used in the previous versions of CP2K (e.g., 
version 6.1~8.2)?

  Thank you for your time and I am looking forward to your reply.
Tianhua Wang

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