[molpro-user] Error in atomic MRCI calculation

[Lorenzo Lodi]

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
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>

-------------- next part --------------
*** Calculation for Ar++

SET, DKROLL=1
SET, DKHO=4

basis={default, cc-pVDZ}
NOSYM
geometry={Ar}

!{RHF; WF, elec=16, sym=1,spin=0; ORBPRINT,0}
{CASSCF; OCC, 9; CLOSED,5; FROZEN,0;
WF, elec=16, sym=1,spin=2;state,6;   ! 3P term, 3P^o term
WF, elec=16, sym=1,spin=0;state,9;   ! 1D and 1S term, 1P^o  term
ORBPRINT,0}
e0=ENERGY(1)
SHOW[f20.1] (ENERGY-e0)*219474.631

{MRCI; OCC, 9; CLOSED,5; CORE,5;
WF, elec=16, sym=1,spin=2;state,6;    !3P term, 3P^o term 
}
e0=ENERGY(1)
SHOW[f20.1] (ENERGY-e0)*219474.631

{MRCI; OCC, 9; CLOSED,5; CORE,5;
WF, elec=16, sym=1,spin=0;state,9;   ! 1D and 1S term, 1P^o  term
}
SHOW[f20.1] (ENERGY-e0)*219474.631


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