Quick question: Keyword to obtain higher roots for KRMCSCF

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Jan 25, 2025, 12:40:36 AMJan 25

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Dear Dirac experts,

Can you please teach me how to optimize higher roots in KRMCSCF?

I am ataching the H2O output file wihch seems OK for the lowest state.

(We are currently try to run non linear molecules to connect CASSCF and CASPT2.)

Thank you very much in advance.

Minori Abe

Hiroshima university

H2O.krmcscf_microdefault.out

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