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

[Evgeniy Gromov]

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

-- 
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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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