[molpro-user] Error in atomic MRCI calculation

[Jacek Antoni Klos]

Hi Lorenzo, 

I ran your input and I don't observe any infinities if I use single CPU. 

However when I ran this input with 2 or more CPUS in parallel, there are infinities in the output as you 
observe. I used 2012.1.   


Best
Jacek 


On Oct 17, 2013, at 9:34 AM, Lorenzo Lodi <l.lodi at ucl.ac.uk>
 wrote:

> Consider the following minimalist calculation for the 3P ground term of
> Ar++:
> 
> *** Calculation for Ar++
> 
> basis={default, cc-pVDZ}
> NOSYM
> geometry={Ar}
> 
> {CASSCF; OCC, 9; CLOSED,5; FROZEN,0; WF, elec=16, sym=1,spin=2;state,3;}
> {MRCI    ; OCC, 9; CLOSED,5; CORE,5; WF, elec=16, sym=1,spin=2;state,3; }
> 
> CASSCF runs without problems and gives E=-526.817022986694.
> MRCI also runs and gives a MRCI energy E=-526.92881183. However, in many
> places I get `infinities', e.g.:
> 
> 
> 
> Energy contributions of singly external configurations for state 1
> ==================================================================
> 
>   NUMBER        NORM          ECORR1        OCCUPATION
> 
>     1       0.00000000      -Infinity      
> 1022                           
>     2       0.00000000      +Infinity      
> 0122                           
>     5       0.00236458      -Infinity      
> 1220                           
> 
> 
> Energy contributions of configuration classes
> 
> CLASS          SQ.NORM        ECORR1        ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals     +Infinity           NaN           NaN
> Singles       +Infinity     -Infinity           NaN
> Pairs         +Infinity     +Infinity           NaN
> Total         +Infinity           NaN           NaN
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> 
> Reference energy                    -526.81702299
> Nuclear energy                         0.00000000
> Kinetic energy                       525.51796052
> One electron energy                 -711.13604804
> Two electron energy                  184.20723620
> Virial quotient                       -1.00268469
> Correlation energy                    -0.11178885
> !MRCI STATE 1.1 Energy              -526.928811837479
> 
> !MRCI STATE 1.1 Dipole moment          0.00000000     0.00000000    
> 0.00000000
> Dipole moment /Debye                   0.00000000     0.00000000    
> 0.00000000
> 
> Cluster corrected energies              -Infinity (Davidson, fixed
> reference)
> Cluster corrected energies          -526.93344888 (Davidson, relaxed
> reference)
> Cluster corrected energies          -526.93344888 (Davidson, rotated
> reference)
> 
> 
> 
> If I do the MRCI calculation for one state only I obtain slightly larger
> energies (E(MRCI)=-526.928597650037) but no `infinities' in the output.
> What causes this problem? Is it because I'm running without point-group
> symmetry?
> 
> Any input would be appreciated :)
> 
> Regards,
> Lorenzo
> 
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