[CP2K-user] [CP2K:17305] Re: Consultations of the def2 based MOLOPT basis sets

Tianhua Wang njuwth at gmail.com
Tue Jul 12 09:12:37 UTC 2022

Dear Prof. Iannuzzi,
  Thank you very much for your guidance. I will try using them.
Tianhua Wang

在2022年7月12日星期二 UTC+8 15:18:58<Marcella Iannuzzi> 写道:

> Dear Tianhua Wang
> 1, Yes, as long as you provide also the pseudo potential
> 2. GAPW
> 3. Yes
> Kind regards, 
> Marcella
> 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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