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9:04 PM
posted on December 04, 2021 by mfshibl

I am new to QCHEM (AIFDEM) and want to calculate the triplet state for an aggregate. The input example in the manual was set to calculate only singlets. When I turn triplet to “TRUE” I always get the error message "Q-Chem fatal error occurred in module exciton/aifdem_main.C, line 40: Specify Excited State multiplicity" Any help to calculate the triplet states for the following f

 

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