CI problem with no excitation option

[Shai Ronen]

Hello,
I'm running an MCSCF calculation, followed by CI with the the no-excitation option (NOEXC).
I need the CI to get non-adiabatic coupling in the next stage.
However, on a few points of my potential energy surface,  the CI crashes with:
 NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX=  0.19D-08 VRMAX=  0.
11D-08
 PLEASE INCREASE MAXITI AND RETRY! 

but the MCSCF did converge. Why is that?

Shai Ronen

--------------------------
Shai Ronen
School of Chemistry
Tel Aviv University

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