[CP2K-user] [CP2K:17304] Re: Consultations of the def2 based MOLOPT basis sets

Marcella Iannuzzi marci.akira at gmail.com
Tue Jul 12 07:18:58 UTC 2022

Dear Tianhua Wang

1, Yes, as long as you provide also the pseudo potential
3. Yes

Kind regards, 

On Monday, July 11, 2022 at 6:43:37 PM UTC+2 Tianhua Wang wrote:

> 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 
> solutions)?
> 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.
> Sincerely,
> Tianhua Wang

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