B2n MCSCF geometry opt

[H.-J. Werner]

This is a very strange numerical problem. I have no fix yet for it.
But at least on my machines it can be avoided using in the mcscf
wf,18,1,0;pspace,1
This works with 2000.1 and 2000.6
H.-J. Werner


> 
>     Dear Molpro users,
> 
>      I need your expert advise on this problem as I am stuck with it.
>      I have a problem running a geometry optimization using MCSCF for B2Nanion.
>      Its a singlet Sigma_{g}^{+} with configuration 1piu4 4sigmag2 3sigmau2
> 4sigmau0
>      2piu0 as CAS. The error message is in MCSCF and its enclosed as an
> attachment
>      file named as b2n1.out and the input file is B2N.avdz.optgeom. Both files
> are enclosed
>      as an attachment.
> 
>      It writes
> 
>      Iter. MIC NCI NEG ENERGY(VAR) ENERGY CHANGE
> 
>      Extra symmetr y of MOS in symmetry 1 :
>      Extra symmetry of MOS in Symmetry 5 :
> 
>      Extra symmetry of MOS in Symmetry 1 :
>      Extra symmetry of MOS in Symmetry 5 :
>     1  201  3  0  -103,80046484  NaN   NaN
>     Not enough symmetry adapted P-space configurations found Last threhols tried
> 
>     1.60
>     Eigenvalues of symmetry matrix
>     Error Exit
> 
>    Please do help me as I am stuck with it. I am sorry to have disturbed you but
> I have
>    sent it to the mailing list last mid week itself but it has not been posted
> to the
>    mailing list still.
> 
>    Thanking You,
>     Mahalakshmi
> 
> 
> 


--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de