[CPMD-list] Goedecker BLYP

[Jim Kress]

There are no core electrons in CPMD.

Jim

----- Original Message ----- 
From: "simo dragich" <simo_dragich at hotmail.com>
To: <cpmd-list at cpmd.org>
Sent: Monday, March 08, 2004 9:52 AM
Subject: [CPMD-list] Goedecker BLYP


> Hi,
>
> For a single point calculation of 10 atom organic molecule within CPMD,
> using Goedecker BLYP pseudos and relatively large box I get KS energy
about
> 50 Hartrees.
>
> An all electron calculation using BLYP functional within Gaussian98 yields
> KS energy about 189 Hartrees.
>
> I am sure that Gaussian calculation is OK.
>
>
> Please help me - where things might have gone wrong with CPMD?
>
> Are there  benchmark calculations comparing CPMD energy results with
> all-electron calculations
> for molecules?
>
>
> Thanks
>
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