[molpro-user] Error prior to EOM-CCSD iterations (failure in dsyev , The problem occurs in diag2)

[Jeff Hammond]

You probably want to provide build info and BLAS details.  I don't
know what info=4 means for dsyev but such errors are frequently caused
by build misconfiguration.  Barring that, it might be a bug in an
optimized library.  Running with pure Netlib is a useful debugging
exercise.

Jeff

On Wed, Jul 31, 2013 at 4:59 AM, Evgeniy Gromov
<Evgeniy.Gromov at pci.uni-heidelberg.de> wrote:
> Dear Developers and Users of Molpro,
>
> I encountered a problem when trying to do a EOM-CCSD calculation.
> The calculation crashes just prior to starting EOM-CCSD iterations:
>
>  EOM-CCSD FOR    5 EXCITED STATES OF SYMMETRY 4    STATE(S)  1  2  3  4  5
>
>
>  Number of N-1 electron functions:             121
>  Number of N-2 electron functions:            7381
>  Number of singly external CSFs:             11659
>  Number of doubly external CSFs:         548182490
>  Total number of CSFs:                   548194150
>
>  Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy Total
> energy
>
>  info=                     4
>  ? Error
>  ? failure in dsyev
>  ? The problem occurs in diag2
>
> I would appreciate very much any help/ideas how to get it over.
> Many thanks!
>
>
> Best regards,
> Evgeniy
>
> --
> _______________________________________
> Dr. Evgeniy Gromov
> Theoretische Chemie
> Physikalisch-Chemisches Institut
> Im Neuenheimer Feld 229
> D-69120 Heidelberg
> Germany
>
> Telefon: +49/(0)6221/545263
> Fax: +49/(0)6221/545221
> E-mail: evgeniy at pci.uni-heidelberg.de
> _______________________________________
>
>
>
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-- 
Jeff Hammond
jeff.science at gmail.com