[molpro-user] NBO analysis failure

[Andy May]

Ulises,

The error is indicating this type of calculation has not been
implemented to work with symmetry. To switch symmetry off in 2008.1 you
can use:

geometry={nosym
...
}

or in 2009.1 onwards:

symmetry,nosym
geometry={
...
}

Best wishes,

Andy

Ulises Miranda wrote:
> Hello, dear MOLPRO staff.
> I tried to run a NBO calculation with MOLPRO 2008.1 for a transition
> metal dimer but I get an error.
> First I have a MCSCF input and then:
> 
> !
> ci;
> occ,9,4,4,1,9,4,4,1;
> core,5,2,2,,5,2,2,;
> orbital,2140.2;
> wf,42,8,4;
> maxiter,955,9000;
> dm,3200.2;
> natorb,3200.2,5;
> !pop;density,record=3200.2,state=1.8;individual;
> nbo,level=2,keep_wbi=1;
> !
> ---
> 
> The error I get is:
> 
> Program * Natural Orbitals         Author:  R. Mata
> 
>  ? Error
>  ? Symmetry not implemented
>  ? The problem occurs in molnbo
> 
> I am using the cc-pV5Z basis set, I do not know if this can be a problem.
> Thank you in advance.
> 
> Ulises Miranda
> 
> 
> 
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