[CP2K-user] [CP2K:17633] Basis sets and potentials for Actinides

[Niharendu Choudhury]

Dear experts,
Is the relativistic effect included in BASIS_MOLOPT_AcPP1 and the
corresponding POTENTIALS
for simulating actinides?

On Thu, Sep 8, 2022 at 6:00 PM Niharendu Choudhury <niharc2007 at gmail.com>
wrote:

> Dear experts,
> Does the relativistic effect included in BASIS_MOLOPT_AcPP1 and the
> corresponding POTENTIALS
> for simulating actinides?
>
> Regards
> Niharendu Choudhury
>
> On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh wrote:
>
>> Hi
>>
>> have a look in BASIS_MOLOPT_AcPP1 in the data directory.
>>
>> regards
>>
>> Juerg Hutter
>>
>> ________________________________________
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
>> Niharendu Choudhury <nihar... at gmail.com>
>> Sent: Tuesday, July 26, 2022 8:18 AM
>> To: cp2k
>> Subject: [CP2K:17383] Basis sets and potentials for Actinides
>>
>> Are the basis sets and potentials for actinides e.g. U, Pu etc available?
>>
>> It is not included in the CP2K distribution.
>>
>> Can anybody help me in this matter?
>>
>> Regards
>> N. Choudhury
>>
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-- 
---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
---------------------------------------------------------
Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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