[molpro-user] FCI problem

[Peter Knowles]

This job works perfectly well when brought in to version 2006.1, and  
there therefore seems little point in chasing what is probably a bug  
in version 2002.6.
Peter
On 21 Feb 2008, at 13:06, Constantine Koukounas wrote:

>
> Dear molro-list,
> while trying to perform a FCI calculation on the 1st excited, 3P,  
> state of
> Mg, I get the following error message
>
> **********************************************************************************************************************************
> 1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS:       7+    5-    SPACE SYMMETRY=2    SPIN
> SYMMETRY=Triplet
> CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
> MAX. NUMBER OF ITERATIONS:       80
> INTERPOLATION TYPE:            DIIS
> INTERPOLATION STEPS:              2 (START)      1 (STEP)
> LEVEL SHIFTS:                 -0.30 (CLOSED) -0.00 (OPEN)
>
> Number of closed-shell orbitals:    5 (   3   1   1   0 )
> Number of opne-shell orbitals:      2 (   1   1   0   0 )
>
>
>
> Orbital guess generated from atomic densities.  Occupancy:    4    
> 1   1   0
> Molecular orbital dump at record        2100.2
>
> ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.
>     DIPOLE MOMENTS         DIIS
>    1      0.000D+00      0.000D+00      -198.05567447    133.529549
> 0.000000   0.000000   0.000000    0
>    2      0.000D+00      0.806D-01      -199.48301531    162.506582
> 0.000000   0.000000  -0.000000    1
>    3      0.273D+00      0.159D-01      -199.54312854    159.067812
> 0.000000   0.000000   0.000000    2
>    4      0.343D-01      0.195D-02      -199.54783964    158.568880
> 0.000000   0.000000  -0.000000    1
>    5      0.588D-02      0.579D-03      -199.54855726    158.424455
> 0.000000   0.000000  -0.000000    2
>    6      0.262D-02      0.108D-03      -199.54860053    158.399063
> 0.000000   0.000000  -0.000000    3
>    7      0.597D-03      0.222D-04      -199.54860367    158.401957
> 0.000000   0.000000  -0.000000    4
>    8      0.116D-03      0.688D-05      -199.54860395    158.405163
> 0.000000   0.000000  -0.000000    5
>    9      0.343D-04      0.101D-05      -199.54860395    158.405772
> 0.000000   0.000000  -0.000000    6
>   10      0.798D-05      0.207D-06      -199.54860395    158.405785
> 0.000000   0.000000  -0.000000    0
>
> Final alpha occupancy:   4   2   1   0
> Final beta  occupancy:   3   1   1   0
>
> !RHF STATE 1.2 ENERGY               -199.54860395
> Nuclear energy                         0.00000000
> One-electron energy                 -278.75149652
> Two-electron energy                   79.20289257
> Virial quotient                       -0.99998077
> !RHF STATE 1.2 DIPOLE MOMENTS:         0.00000000     0.00000000
> -0.00000000
>
> **********************************************************************************************************************************
>
> 1PROGRAM * FCI (Full CI)     Author: P.J. Knowles, 1984
>
> ***  Initialisation ***
>
> Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL  
> (state
> 1.2)
>
> Frozen orbitals:              5( 3 1 1 0 0 0 0 0)
> Active orbitals:             90(33222213 0 0 0 0)
> Active electrons:             2
> Spin quantum number:          1.0
> Orbital pairs:                  1158    1012    1012     913       0
> 0       0       0
> Strings:                        1068    1012    1012     913       0
> 0       0       0
>                                    1       0       0       0       0
> 0       0       0
> Determinants:                   1068    1012    1012     913       0
> 0       0       0
> Load integrals     4.4
> Transform integrals     8.1
> Core energy:                   -198.830213096490
> Storage for integrals:       4239111     Remaining memory 125735564
> Run Hamiltonian processor DAVIDSON
> Symmetry:                   2
> Trial vector:                  0.00
> Result vector:                 0.00
> Maximum iterations:           35
> Convergence threshold:         0.0000100
> RHS vector:                    0.00
> Hamiltonian shift:             0.0000000
> Output threshold:              0.0500000
> Options:                        0
> Number of roots:             1
> 0Hamiltonian diagonaliser entered at time     28.24
> 0Initial configuration generated:
>       1      1.0000000   -199.5486040
>
> It  Tr    CPU  Convergence   Energy       Pop     dE(next)
>
>
> ERROR EXIT
> CURRENT STACK:      MAIN
>
>
> Does anybody have any idea of what might be going wrong?
> I have to add that the same calculation on the ground state, 1S,  of  
> Mg
> proceeds with any problem at all.
>
> Thank you,
> Constantine
>
> -- 
> Constantine Koukounas
> National and Kapodistrian University of Athens
> Department of Chemistry
> Laboratory of Physical Chemistry
> PO Box 64004, 157 10 Zografou
> Athens-Greece
> ---
> tel	:+(30210)7274551, 7274569
> fax	:+(30210)7274752
> e-mail	:kkoukoun at chem.uoa.gr
>

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html