[molpro-user] ci diag2 problem

[H. -J. Werner]

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