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Re^2: frequencies in MCSCF

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

Alex,

the biggets problem with tight OPTTOL is that it would not converge not in 500 nor in 1000 cycles... I tried MCSCF ground state, tried MCSCF 1st excited state, it just doesn;t

are there any parameters which I could tighten to make this optimization to converge?

Jonas

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