[molpro-user] ci diag2 problem

[Constantine Koukounas]

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