[CPMD-list] project wavefunctions in CPMD

[Axel Kohlmeyer]

On Thu, 27 Dec 2007, kdong_bj at sina.com wrote:

KD> Hi Everyone,

hi!

KD> Now I will project the wavefunctions to the atomic orbital using 
KD> Gaussian orbitals in &BASIS....&END section. I got the parameters 
KD> from the library of basis sets of G03 software and I used the 
KD> 631.gbs.

[...]

KD> I do not know the reasons and hope harvest many recommends.

you are probably trying project a wavefunction from 
pseudopotential calculation onto an all-electron 
basis set (it is hard to tell what you are doing, when
you don't provide all relevant information). 
why should this work at all? what about the core electrons?

why don't you project onto the atomic pseudowavefunctions
(as they are stored in the TM pseudopotential files)?

cheers,
   axel.



KD>  
KD> Best Regards
KD>  
KD> k.dong
KD>  

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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