[molpro-user] Frequency analysis of electronic excited states

[Pablo Avaria]

Hello,

I was trying to use EOM-CCSD for finding harmonic frequencies of H2O molecule for excited states. First, I optimized the geometry for 2.1 state, see first attachment.Then, I did freq analysis, see second attachment.
However, it looks like that the freqs are calculated for a different electronic statethan was used for optimization.
Optimization: Results for state  2.1: Excitation energy         0.36677468 au  Freq: Results for state  2.1: Excitation energy         0.34742486 au  Moreover, the freq output contains the line  ?WARNING: GRADIENT NORM NOT ZERO! which confirms that the geometry used is not the equillibrium one. Should I set some parameters manually in the freq input?I suspect it is related to the symmetry somehow, but I don't know how to manage it. 
Regards,
Pablo
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