[molpro-user] *** [SPAM] *** Frequency analysis of electronic excited states

[Tatiana Korona]

Dear Pablo,

If you want frequencies for the 2.1 state, you should specify this explicitly, 
otherwise they are calculated for the default (ground) state. You did it for the 
optimization, but forgot to do the same for the frequency job.

Best wishes,

Tatiana

  On Fri, 11 Aug 2017, Pablo Avaria wrote:

> 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

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND