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Alex Granovsky
gran@classic.chem.msu.su

evidently this system is passing through avoided crossing
so it is what one could expect. There is nothing unusual here.

One can try to change defaults in the $track group controlling
the behavior of state tracing code in order to track states near
avoided crossing and after it having been passed.

Regards,
Alex Granovsky


On Wed Mar 23 '11 9:06pm, Khimich wrote
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>Noticed some problems at S1 state tracking optimization:
>1. As soon as S1 (dominated 22211000) falls below the old S0 (dominated 22220000), its states are beginning to "run away" - the weight of 22211000 gradually decreases, and 22220000 - increases. Can this be avoided? Freeze the state 22220000 or remove it?
>2. After a certain point the states (S1 and S0) reversed (despite state tracking!). See attached out. Maybe it's effect of the first problem.