[molpro-user]

[Constantine Koukounas]

Dear Molpro list,

during a MRCI calculation i encounter a problem with the following error
message:

***********************************************************
 NON ZERO P-SP. GR.                 15121  8.224355508791588E-003
 -1.596240591966295E-002  -29.7288010593833       8.135801164716153E
-004
  NON ZERO P-SP. GR.                 15127 -5.557266430503004E-002
  0.114998569289198       -29.7288010593833      -5.737575264253406E
-003

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1 NaN
0:0:termxy:: 0
Last System Error Message from Task 0:: No such file or directory
MPI: On host pauling.scs.uiuc.edu, Program /usr/local/lib/molpro-mpp-Linux-
ia64-i8-2002.6/molprop_2002_6_i8_mpi.exe, Rank 0, Process 20258 called
MPI_Abort(<communicator>, 0)

MPI: --------stack traceback-------
1:1:termxy:: 0
Last System Error Message from Task 1:: Numerical result out of range
3:3:termxy:: 0
Last System Error Message from Task 3:: Numerical result out of range
2:2:termxy:: 0
Last System Error Message from Task 2:: Numerical result out of range
5:5:termxy:: 0
Last System Error Message from Task 5:: Numerical result out of range
4:4:termxy:: 0
Last System Error Message from Task 4:: Numerical result out of range
6:6:termxy:: 0
7:7:termxy:: 0
Last System Error Message from Task 6:: Numerical result out of range
Last System Error Message from Task 7:: Numerical result out of range

 ? Error
 ? failure in dsyev
 ? The problem occurs in diag2

***********************************************************

any suggestions are welcomed


-- 
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