[CP2K:5206] RI-MP2 basis set generation

[labicia]

Good morning,
after some trials, following your suggestions we managed to generate the 
basis sets,
thank you very much!

Marco and Andrea


On Friday, April 25, 2014 10:06:32 AM UTC+2, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: labicia 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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