[CP2K:5206] RI-MP2 basis set generation

[hut... at chem.uzh.ch]

Hi

it is unfortunately not easy to get good RI basis sets. The generation
of those basis sets depends on your primary basis and needs a lot of
human interaction. CP2K can do basis set optimizations and for the
RI-MP2 case you can find some examples in the regtest directories
../tests/QS/regtest-ri-mp2

I would start with a RI basis for a comparable all-electron basis
that you can find on the net (e.g. EMSL database).
Delete the large exponents and the inner shells and use that as
initial guess. Check the output of the optimization for close
exponents and large coefficients. 
Finally test your basis against full MP2.

best regards

Juerg
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: labicia 
Sent by: cp... at googlegroups.com
Date: 04/24/2014 11:30AM
Subject: [CP2K:5206] RI-MP2 basis set generation

Good morning,
we are planning to perform some RI-MP2 computations.

We have found the RI basis sets only for a few elements:
in particular we need H, C, N, Zn.

Can anybody tell us how to generate them, or give us references
that explain the process.


Thank you in advance,
Marco and Andrea

  
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