[CP2K-user] [CP2K:12162] Basis set and functional for Cs-Pb-Br Perovskite structure

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Sep 2 07:30:50 UTC 2019


I would start with the basis sets available in data/BASIS_MOLOPT_UCL.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Nikhil Maroli" 
Sent by: cp... at googlegroups.com
Date: 08/31/2019 11:58AM
Subject: [CP2K:12162] Basis set and functional for Cs-Pb-Br Perovskite structure

Dear all,

I would like to study the CsPbBr based quantum dot using CP2K. can anyone suggest me a basis set for Cs atom.

Regards,Nikhil Maroli

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