[molpro-user] Error in atomic MRCI calculation

[Peterson, Kirk]

Jacek,

what energies did you get for the simple Ar++ case?  I got very different ones than Lorenzo (by more than 1 Eh). Also, as in your case no infinities in serial but lots of infinities with multiple cores (on my Mac). This is with a pretty recent build of the developer's version.

best,

-Kirk

On Oct 17, 2013, at 8:53 AM, Jacek Antoni Klos <jklos at umd.edu> wrote:

> Hi Lorenzo, 
> 
> Yes, with this larger input the NaNs and infinities appear for single and parallel execution, both on Mac and PC-Linux platforms with 2012.1/intel/mkl. 
> Let me note, that these infinities appear only for the part of your input where you do 9-state MRCI. I think
> you need to extend active space in this case, try to put OCC,11 and the infinities will disappear.   
> 
> 
> Best
> Jacek 
> 
> 
> 
> On Oct 17, 2013, at 11:29 AM, Lorenzo Lodi <l.lodi at ucl.ac.uk> wrote:
> 
>> On 17/10/13 16:05, Jacek Antoni Klos wrote:
>>> 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.   
>> 
>> Thank you for your feedback, Jacek! I ran my input again with versions
>> 2012 and 2010 compiled with gcc or intel compiler and I have infinities
>> in all cases (actually, the molpro2012/intel combination gives me a
>> segmentation fault error at CASSCF but this is not related with this
>> specific input, anyway).
>> I attached a larger input which also has these infinities and NaNs (runs
>> in ~1 second).
>> 
>> Lorenzo
>> 
>> 
>>> 
>>> 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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>>>> Molpro-user at molpro.net
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>>> 
>> 
>> <argon_plus_plus.inp>
> 
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