[CP2K:7839] Re: HF Energy calculation with Pb

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jun 13 10:05:17 CEST 2016


you should not use ADMM basis sets for RI calculations. The
idea of a ADMM basis is to be as small as possible, whereas a
RI basis has to be large in order to capture standard basis
set products.

You can use ADMM for HF and then add RI-MP2/RPA (using normal, ADMM,
and RI basis). 


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: Michael Deible 
Sent by: cp... at googlegroups.com
Date: 06/10/2016 08:20PM
Subject: [CP2K:7839] Re: HF Energy calculation with Pb

Would these ADMM_MOLOPT auxiliary basis functions be appropriate to use as auxiliary functions for the RI methods (RPA or MP2), or would it be better to use the built in OPT_RI_BASIS method to create an RI basis set for the MOLOPT basis functions?  
If newly created basis functions are better, would one then use the ADMM basis for the HF portion of the RI_RPA calculation, the new basis for the RI auxiliary basis, and the MOLOPT basis as the reference basis?

On Wednesday, May 13, 2015 at 10:53:58 AM UTC-4, S Ling wrote:Hi
A set of new auxiliary basis sets for hybrid-DFT/ADMM calculations were uploaded to the CP2K SVN repository several months ago. In this new file named BASIS_ADMM_MOLOPT which you can find in the directory of $CP2K/cp2k/data ($CP2K indicates the main directory of the CP2K package), you will find six auxiliary basis sets for Pb which can be used for ADMM calculations. I am not sure about the nature of your system. For solids, I would recommend cFIT7 for Pb (of similar quality to cpFIT3 discussed in the original reference on ADMM methodology). These auxiliary basis sets have not been fully tested. Please let me know if you have any feedback.

On Wednesday, May 13, 2015 at 3:42:18 PM UTC+1, Nuri Yazdani wrote:Hello!I am trying to run an energy calculation using HF on a system which contains Pb, S, and Cl atoms, namely PbS with a Cl terminated surface. Thus far with calculations I have performed on this system with just PBE and no HF, I have used the DZVP-MOLOPT basis set. It is my understanding that using this basis set with HF is very computationally costly, which I have verified... I have read and been recommended #FIT# bases in the ADMM and the Xsp-GTH bases in the ZIJLSTRA set recommended for HF, however neither of these sets have Pb.Should I just bite the bullet and run with MOLOPT? Or does anyone have any recommendations for me?Thanks!Nuri


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