[Wien] hydrogen with no core

[Ronald Cohen]

On Thu, Oct 11, 2012 at 9:10 AM, Ron Cohen <rcohen at ciw.edu> wrote:

> This worked! Thank you! Ron
>
> Peter Blaha pblaha at theochem.tuwien.ac.at
> Thu Oct 11 08:12:57 CEST 2012
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> I was doing a simple H2 molecule without problems.
> H2.inc looks like:
>
>   1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,0               ( N,KAPPA,OCCUP)
>   0
> (comes out from a standard init_lapw). You cannot set "0" core orbitals,
> you need "1". But of course its occupancy can be zero.
> Please use the standard init_lapw inputs.
>
>
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> <cohen at gl.ciw.edu>cohen at gl.ciw.edu
>
>
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