[molpro-user] Zr charge 12?

[Andy May]

Jörg,

I tried a trivial example and get the expected 40:

geometry={zr}
basis={default,sto-3g}
rhf
...
    1  ZR     40.00    0.000000000    0.000000000    0.000000000

What do you get if you run this input? If it depends on the input then 
please could you send me the full input & output files?

Can you also confirm the exact version being used, i.e. which binary 
used if a binary install, or send the CONFIG if built from source?

Best wishes,

Andy

On 04/11/14 22:32, Jörg Saßmannshausen wrote:
> Dear all,
>
> I am using Molpro 2012.1 for a single point calculation of a zirconocene
> compound.
>
> However, I am a bit confused as I found that in the output file:
>
>   ATOMIC COORDINATES
>
>   NR  ATOM    CHARGE       X              Y              Z
>
>     1  C       6.00    0.035764957    0.153241671    4.680613522
>     2  C       6.00   -2.611512696   -0.279647342    5.072236586
>     3  C       6.00   -3.955822292    1.900884964    4.232018995
>     4  C       6.00   -2.135887526    3.710896778    3.368100458
>     5  C       6.00    0.316559363    2.647474185    3.673722086
>     6  ZR     12.00   -1.870929026   -0.052239589    0.411909274
>
> I somehow cannot work out why Zr got the charge of 12? That would be Mg or is
> there something I get wrong here?
>
> All the best from a wet London
>
> Jörg
>
>
>
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