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Q: Does a TD-DFT excitation from a closed-shell determinant only include the alpha electron part?

cistransFrom an input in ORCA 5.0.3 ! PBE 6-31G* %TDDFT NROOTS 3 END * xyz 0 1 H 0. 0. 0. H 0. 0. 0.7414 * the output includes STATE 1: E= 0.549785 au 14.960 eV 120663.8 cm**-1 <S**2> = 0.000000 0a -> 1a : 0.986865 (c= -0.99341072) 0a -> 3a : 0.013135...

density-functional-theory orca kohn-sham
 

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