[CP2K:3673] All electron calculations
Peter Mamonov
pmam... at gmail.com
Tue Dec 13 19:45:36 UTC 2011
Hi there!
1. Try finer grid (larger cutoff). Also try adding "commensurate"
keyword into "mgrid" input section.
3. Have you multiplied the sum of electronic density over grid points
by the product of three grid step sizes? Also take in account, that
inner electrons density is pretty sharp, and you need fairly small
grid step size to get some reasonable numbers.
Regards,
Peter
On Tue, Dec 13, 2011 at 7:25 PM, Eva Pluharova <pluha... at gmail.com> wrote:
> Hi,
>
> I am trying to perform all electron calculation of water molecule with
> print out of all electron density using CP2K version 2.2.366. Input
> files see in attachment.
>
> I obtained following results that I wouldn't expect:
>
> 1. Total electronic charge (G-space): -10.0349568912
> Total electronic charge (R-space): -10.0349568912
>
> Why it isn't exactly -10.000000? In other systems that I have tried
> the discrepancy is significantly higher, for example CH3CONHCH3
> -40.0000 vs. -41.758.
>
> 2. Mulliken population analysis gives the following results:
> # Atom Element Kind Atomic population Net charge
> 1 O 1 7.943086 0.056914
> 2 H 2 1.028457 -0.028457
> 3 H 2 1.028457 -0.028457
> # Total charge 10.000000 0.000000
>
> Which aren't in agreement with BLYP/6-31g* (identical basis set)
> calculation in Gaussian:
> 1 O -0.742711
> 2 H 0.371355
> 3 H 0.371355
> that make more sense.
>
> 3. Total electronic density printed to cube file doesn't integrate to
> 10, but something orders of magnitude larger.
>
> Any suggestions? Thanks.
>
> Best regards,
> Eva
>
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