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Re: States at CASSCF geometry optimization.
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.
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[ p1_pt90mco2_3.rar ]
Wed Mar 23 '11 9:06pm
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