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

[Neeraj Rai]

Hello all,

 I Just realized that I had posted incorrect input file. I apologize if you
tried to make sense of input file. Here is the corrected input in Cs point
group.

***,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    4.000000   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};


On Thu, May 13, 2010 at 10:08 AM, Neeraj Rai <neerajrai at gmail.com> wrote:

> 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    4.000000   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.
>
>
>


-- 
Regards,
Neeraj.
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