[CP2K-user] [CP2K:12701] optimize RI basis

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jan 3 10:47:24 UTC 2020


the easy way out here is to use the automatic RI basis option.
See e.g. tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp

This generates slightly bigger RI basis sets (see also the paper
cited for more information). Tests will still be needed as not all
combinations of PP and Basis sets have been considered.

You cannot use all electron basis sets with pseudopotentials.


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: "cp2k" <cp... at googlegroups.com>
From: "Katarina S." 
Sent by: cp... at googlegroups.com
Date: 01/01/2020 04:35PM
Subject: [CP2K:12701] optimize RI basis

Dear all,
I am studying a binding of water in aluminosilicate systems using RPA. However, available basis set (cc-QZ for H and O and cc-TZ) gives too big BSSE - it is between 15-20 kJ/mol. BSSE on PBE level is small (< 5 kJ/mol) so I assume it is due to auxiliary basis. Therefore, I would like to re-optimize RI basis sets for Al and Si atoms. I had look on regtests: cp2k-3.0/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.  and  opt_basis_O_num_func.inp and they run smoothly. I looked also on the tutorial given in https://www.cp2k.org/_media/events:2015_cecam_tutorial:wilhelm_posthf.pdf
However, I am still not sure how to continue with my system. I have several questions:
1) Because I will run RPA, shall I turn on  the PBE functional in XC section for basis set optimization?
2) If I optimize basis set for a simple system such as Al atom to which extend are the parameters reliable/transferable? 
3) Alternatively I looked on BASIS_def2_QZVP_RI_ALL. Is it possible to combine all electron basis with pseudopotentials?  I run the calculations in combination with GTH potentials and I see that the results are very different than when I use cc-QZ basis (adsorption energy of water differs about 20-30 kJ/mol), so I do not trust them much.

 Thank you for your help!
Kind regards,
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