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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
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Shai Ronen
School of Chemistry Tel Aviv University |
