[molpro-user] UHF convergence failure, 2010.1 version

[Kirk Peterson]

Dear Neeraj,

I think you need to specify a bit more information in terms of an occ and closed card on the uhf directive for this
molecule.  Actually I believe that NpO2^+ has a (5f_delta)(5f_phi) ground state occupation.  If you don't specify
a wavefunction symmetry, the program will default to symmetry 1. Even if that's correct, there are several ways
to accomplish this.

regards,

Kirk

On Feb 16, 2011, at 4:35 PM, Neeraj Rai wrote:

> Dear Molpro users,
> 
>   I am trying to run UHF scf calculation on NpO2^+ but it doesn't seem to get beyond 2-3 iterations and the program quits with the following message:
> 
> 
>  Orbital guess generated from atomic densities. Full valence occupancy:   14   7   7   3
> 
>  Molecular orbital dump at record        2200.2
> 
>  Initial alpha occupation   6   5   7   3
>  Initial beta  occupation   6   5   5   3
> 
>  ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
>     1      0.000D+00      0.000D+00      -561.57652943   1166.824804  -16.24030    0.00000    0.00000    0
>  Occupation changed:
>  Alpha spin:  11   4   4   2
>  Beta  spin:  11   4   4   0
>     2      0.302D+00      0.100D+00      -509.23245161    780.797020   55.57348    0.00000    0.00000    1
>  Occupation changed:
>  Alpha spin:   5   5   6   5
>  Beta  spin:   5   5   6   3
>     3      0.309D+00      0.185D+00      -518.38899029   1312.399657  -23.94045    0.00000    0.00000    1
>  Occupation changed:
>  Alpha spin:  11   5   4   1
>  Beta  spin:  11   3   4   1
>     4      0.671D+00      0.202D+00      -344.88378829    719.421186   92.86459    0.00000    0.00000    1
>  Energy increased. Restoring previous occupations:
>  Alpha spin:   5   5   6   5
>  Beta  spin:   5   5   6   3
> 
>  IOCC
>    1-  4     5     5     6     5
> 
>  ICLOS
>    1-  4************************
>  ? Error
>  ? Inconsistent closed shell occupation
>  ? The problem occurs in uhf_occ
> 
>  GLOBAL ERROR fehler on processor   0                                         
> 
> 
> 
> 
> Any suggestions how I can circumvent this problem? The input is as follows:
> 
> 
> ***,CH4-CH4
> memory,200,m
> GTHRESH,ENERGY=1.d-8
> geomtyp=xyz
> geometry={                 !dummy center in center of mass
> 3
> Dimer
> Np     0.000000    0.000000   0.000000
> O    -1.739061    0.000000   0.000000
> O     1.739061    0.000000   0.000000
> }
> set,charge=+1
> set,spin=2
> basis={
> spdf,O,avtz;C;
> ecp,Np,ecp60MWB;
> spdfg,Np,ECP60MWB_ANO;C;
> }
> uhf;
> 
> 
> 
> Thanks.
> 
> 
> -- 
> Regards,
> Neeraj.
> 
> 
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