<div dir="ltr">Dear Juerg, thank you for your answer. I played a bit with the suggested method, and with optimization of auxillary basis via AutoAux procedure and I obtained the same results as with my original combination of RI-cc-QZ/cc-TZ basis set. The difference in adsorption eneriges between these two approaches was around 1 kJ/mol. Thus, no matter what I do, my BSSE is still around 15-20 kJ/mol. Is there any way how I can do better? Because if I cannot bring BSSE down, RPA is for me not usable at all... (it is for benchmark purposes). Also, I am somehow surprised that BSSE is at PBE level around 2kJ/mol but for RPA it is almost 10x more. Am I doing a mistake somewhere? Attached I put two example input files - standard BSSE input file for RI-cc-QZ/cc-TZ procedure and my input for AutoAux procedure. Thank you for any suggestions Kind regards, Katarina Dňa piatok, 3. januára 2020 11:47:29 UTC+1 jgh napísal(a):<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi 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 or CP2K_INPUT / FORCE_EVAL / DFT / AUTO_BASIS 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. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UC9Siye-BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UC9Siye-BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UC9Siye-BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Katarina S." Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UC9Siye-BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> 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 <a href="https://www.cp2k.org/_media/events:2015_cecam_tutorial:wilhelm_posthf.pdf" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_cecam_tutorial%3Awilhelm_posthf.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEreOIxIrMbvYkeYWihvWGLd12zKQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_cecam_tutorial%3Awilhelm_posthf.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEreOIxIrMbvYkeYWihvWGLd12zKQ';return true;">https://www.cp2k.org/_media/events:2015_cecam_tutorial:wilhelm_posthf.pdf</a> 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, Katarina -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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