[molpro-user] ci diag2 problem

[Constantine Koukounas]

Dear Professor Werner,
thank you very much for the swift answer. This problem occurs when I
change the value of mxspc in cconf and cconf1.
Sincerely
Constantine Koukounas

> Dear Constantine,
> probably you have the MKL blas library? Some versions (701,721,721) were
> buggy, and occasionally showed this problem. The current version
> mkl801 works ok (so far); mkl6.1 is also ok. If you can't resolve the
> problem, add "olddiag2" to FTCFLAGS in CONFIG, i.e.
> FTCFLAGS="blas1 blas2 blas3 lapack olddiag2" and redo "make".
> This bypasses the lapack diagonalizer (dsyev).
>
> The NON ZERO P-SP. GR. could be due to mixing of nearly degenerate
> states. Perhaps it helps to put pspace,1 in the CI input.
> Best regards
> Joachim werner
> On Di, 11 Apr 2006, Constantine Koukounas wrote:
>
>>
>>Dear Molpro list,
>>
>>is there any suggestion regarding the following CI error?
>>
>>**********************************************************
>>Number of p-space configurations:  21
>>  NON ZERO P-SP. GR.                   237 -1.037742571322885E-004
>>  0.000000000000000E+000  -57.4489539546383      -1.806373310369212E-006
>>  NON ZERO P-SP. GR.                   238 -5.991409528983362E-005
>>  0.000000000000000E+000  -57.4489539546383      -1.042910116990846E-006
>>  NON ZERO P-SP. GR.                   280  1.338594692818922E-005
>>  0.000000000000000E+000  -57.4489539546383       2.330059297295258E-007
>>  NON ZERO P-SP. GR.                   284 -2.269844639008822E-004
>>  0.000000000000000E+000  -57.4489539546383      -3.951063479417032E-006
>>  NON ZERO P-SP. GR.                   341   49.7522535449889
>>  0.000000000000000E+000  -57.4489539546383       0.866025403774509
>>  NON ZERO P-SP. GR.                   342   28.7244769769913
>>  0.000000000000000E+000  -57.4489539546383       0.499999999994293
>>  NON ZERO P-SP. GR.                   343 -1.151754749736525E-007
>>  0.000000000000000E+000  -57.4489539546383      -2.004831542530695E-009
>>  NON ZERO P-SP. GR.                   355  5.978938405902566E-005
>>  0.000000000000000E+000  -57.4489539546383       1.040739298860608E-006
>>  NON ZERO P-SP. GR.                   356 -3.451941698319127E-005
>>  0.000000000000000E+000  -57.4489539546383      -6.008711143887455E-007
>>  NON ZERO P-SP. GR.                   360  6.903877638601541E-005
>>  0.000000000000000E+000  -57.4489539546383       1.201741226490014E-006
>>
>> Reference wavefunction optimized for reference space (refopt=1)
>>
>> State     Reference Energy
>>   1       -1619.20281562
>> ? Error
>> ? failure in dsyev
>> ? The problem occurs in diag2
>>
>> ERROR EXIT
>> CURRENT STACK:      CIPRO  MAIN
>>***********************************************************
>>
>>--
>>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. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 4400
> Fax.: (0049) 711 / 685 4442
> e-mail: werner at theochem.uni-stuttgart.de
>


-- 
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