[molpro-user] symmetry/no symmetry in molpro2009.1

[Peter Knowles]

You simply converged to an excited configuration with different occupancies of orbitals of different symmetries.
{hf,MAXIT=100;occ,34,12};
will solve the problem.
Peter
On 26 Mar 2010, at 13:37, Neeraj Rai wrote:

> Hi,
>  
> 
>  For the following input file, I  get different answers when I used "symmetry,nosym" keyword and when I don't. 
> 
> 
> memory,400,m
> GTHRESH,ZERO=1.d-15,ONEINT=1.d-15,TWOINT=1.d-15,ENERGY=1.d-8,ORBITAL=1.d-10,GRID=1.d-10
> symmetry,nosym
> geomtyp=xyz
> geometry={                 
> 6
> Dimer
> U1     0.000000    0.000000   0.000000
> O2     0.000000   -1.726829   0.000000
> O3     0.000000    1.726829   0.000000
> U4     2.000000    1.726829   0.000000
> O5     2.000000    0.000000   0.000000
> O6     2.000000    3.453658   0.000000
> }
> basis={
> spdf,O,avtz;C;
> ecp,U,ecp60MWB;
> spdfg,U,ECP60MWB_ANO;C;
> }
> set,charge=+4
> {hf,MAXIT=100};
> 
> 
> 
> 
> 
> with symmetry,nosym:
> 
> !RHF STATE 1.1 Energy              -1247.435420101848
>  Nuclear energy                       786.39461358
>  One-electron energy                -3536.41303477
>  Two-electron energy                 1502.58300109
>  Virial quotient                       -2.09020302
>  !RHF STATE 1.1 Dipole moment           7.55890454     6.52646780     0.00000000
>  Dipole moment /Debye                  19.21156061    16.58754004     0.00000000
> 
> without symmetry,nosym:
> 
> !RHF STATE 1.1 Energy              -1247.871433637811
>  Nuclear energy                       786.39461358
>  One-electron energy                -3534.22004452
>  Two-electron energy                 1499.95399730
>  Virial quotient                       -2.09330980
>  !RHF STATE 1.1 Dipole moment           7.55890453     6.52646777     0.00000000
>  Dipole moment /Debye                  19.21156056    16.58753996     0.00000000
> 
> I was expecting to get the same answers, am I mistaken? Thanks.
> 
> 
> -- 
> Regards,
> Neeraj.
> 
> 
> 
> 
> 
> -- 
> Regards,
> Neeraj.
> 
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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