[molpro-user] NBO analysis problem

[Andy May]

Berkay,

If you switch off symmetry globally you won't encounter this problem 
(with 179.9 or 180), i.e.:

...

a4=119.911

symmetry,nosym
geometry={angstrom;
...

Best wishes,

Andy

On 08/11/13 13:10, sutay at itu.edu.tr wrote:
>
> Dear Molpro users,
>
> i am trying to run an NBO analysis by using the following input. In my
> first testing, it gave me a "symmetry is implemented" error, then i
> changed one of the dihedral angels from 180.0 to 179.9 to break the
> symmetry. In the next running process,  i received this error:
>
>   ? Error
>   ? Unnable to find core orbitals
>   ? The problem occurs in nbo_core
>
> my input is as follows:
>
>
>    ***,naphtalene
>    memory,400,m
>
>    b=0.722007
>    r42=1.427795
>    r54=1.391716
>    rh1=1.096592
>    rh2=1.095029
>    a1=118.992
>    a2=120.726
>    a3=118.920
>    a4=119.911
>
>
>    geometry={angstrom;
>    q1
>    C1   1   b
>    q2   1   1.0         2    90.0
>    C2   2   r42         1    a1    3    0.0
>    C3   4   r54         2    a2    1    0.0
>    C4   1   b           3    90.   2    180.0
>    C5   6   r42         1    a1    3    0.0
>    C6   7   r54         6    a2    1    0.0
>    C7   2   r42         1    a1    3    180.
>    C8   9   r54         2    a2    1    0.0
>    C9   6   r42         1    a1    3    180.
>    C10  11  r54         6    a2    1     0.0
>    H1   4   rh1         2    a3    1    180.0
>    H2   5   rh2         4    a4    2    180.0
>    H3   7   rh1         6    a3    1    180.0
>    H4   8   rh2         7    a4    6    180.0
>    H5   9   rh1         2    a3    1    180.0
>    H6   10  rh2         9    a4    2    180.0
>    H7   11  rh1         6    a3    1    180.0
>    H8   12  rh2        11    a4    6    179.9
>    I1   1   3.60        2   90.0    3   90.0
>    I2   1   6.26        2   90.0    3   90.0
>    }
>
>     basis={
>     H=vdz
>              ! Use basis vdz for H
>     C=avdz
>              ! Use basis avdz for C
>     I=ecp46mwb
>              ! Use basis ecp46mwb_vdz for I
>     }
>
>
>     hf
>     mp2
>
>     nbo
>
>
>
> how can i get rid of this problem?
>
> kind regards
> Berkay
>
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