Posted by Nicolas Ferré on May 30, 2005 at 11:03:38:
During a CASPT2 job, I got the following error:
*** ERROR IN SUBROUTINE DSLEV ***
QL METHOD DID NOT CONVERGE
Calling history
---------------
last entry: DSLEV
DSLEV called by SBDIAG
SBDIAG called by EQCTL
EQCTL called by CASPT2
Actually this error is related to some iteration limit (J=30) hard-coded into the essl dslev subroutine.
I am not too familiar with the MaxIter, FockType of Jacobi options that may solve my problem. Which solution is the best ?