[molpro-user] SCF convergence for systems with Stuttgart SC ECP

[Neeraj Rai]

Hi,

   I seem to be having tough problem with SCF convergence in molpro2009.1
when using Stuttgart Small Core ECP and associated ANO bases. Molpro2009.1
will invariably converge to an excited state. This is very different in the
case of 2008.1 which almost always converges to the correct state without
any additional input. Initially I tried to run 2008 version and then input
occupation in the 2009 it seemed to work for some system but other systems
even this will not converge. I am pasting an input for this particular case.

***,UO2-Ca
memory,400,m
GTHRESH,ZERO=1.d-14,ONEINT=1.
d-15,TWOINT=1.d-15,ENERGY=1.d-8
geomtyp=xyz
geometry={                 !dummy center in center of mass
4
Dimer
U     0.000000    0.000000   0.000000
O    -1.726829    0.000000   0.000000
O     1.726829    0.000000   0.000000
Ca    3.726829    0.000000   0.000000
}
set,charge=+4
basis={
spdf,O,aug-cc-pwCVTZ;C;
spdf,Ca,cc-pCVTZ;C;
ecp,U,ecp60MWB;
spdfg,U,ECP60MWB_ANO;C;
}
{hf,MAXIT=100;occ,24,8};

This input will not converge. If I don't force occupation it will converge
to 23,9 state.  Does any one have any insight in this problem.

Any feedback will be greatly appreciated.

Thanks.

-- 
Regards,
Neeraj.
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