Harmonic frequencies for excited states using EOM-CCSD

Questions
#1

Dear Q-Chem Community,

I am wondering how to calculate harmonic frequencies for a given state using EOM-CCSD. Is there an equivalent to CC_STATE_TO_OPT for frequencies? I have come across example 7.7 in the manual for a similar problem, but it doesn’t assist me much because it pertains to TD-DFT.

Thank you in advance.

#2

Okay, it looks like I just need to copy the block with ‘JOBTYPE opt’ and change it to ‘JOBTYPE freq’, right after ‘read’.

#3

Yes, this is correct. And make sure to turn off symmetry (CC_SYMMETRY=FALSE) and adjust EOM_STATES and CC_STATE_TI_OPT accordingly.