[CPMD-list] How can I get Br_MT_HCTH.psp

[Axel Kohlmeyer]

On 9/28/06, huawj <huawj at itcc.nju.edu.cn> wrote:
> Dear Sir/Madam，
>
> I need a pseudopotential file named Br_MT_HCTH.psp , but I could not found it in your standard or extended pp-librarys,
> could you please tell me where can I get it?

unless somebody has already done so (please speak up), you will need
to create it (and test it!) for yourself using one of the cpmd compatible
atomic (=pseudopotential generation) codes. you can take the required
all-electron configuration and the used cutoff radii from one of the
other Br pseudopotentials
and see if they produce a good pseuopotential for HCTH (please make sure
that you have the same version of HCTH in the atomic code and CPMD). for
most gradient corrected functionals, those parameters are fairly transferable.

regards,
   axel.
> (Only BLYP PBE revPBE type can be found.)
>
> Thank you.
>
>
>
>
> Best regards,
>
> Weijie Hua
> Institute of Theoretical and Computational Chemistry,
> Key Laboratory of Mesoscopic Chemistry,
> School of Chemistry and Chemical Engineering,
> Nanjing University,Nanjing 210093,
> P.R.China
> Email:huawj at itcc.nju.edu.cn
> 2006-09-29
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.