[molpro-user] EOM-CCSD numerical geometry optimization

[Jeffrey R. Reimers]

Dear Kirk,

thanks, works like a charm!

best wishes,
Jeff Reimers

At 04:34 PM 21/12/2011, Kirk Peterson wrote:
>Jeff,
>
>I would guess the following:
>
>ccsd;eom,1.4
>eopt=energy(2)
>
>optg,variable=eopt
>
>
>-Kirk
>
>
>On Dec 20, 2011, at 8:18 PM, Jeffrey R. Reimers wrote:
>
> > Hello,
> >
> > I would like to optimize an excited-state geometry using EOM-CCSD 
> but  instructions like
> >
> > ccsd; eom,1.4
> > optg
> >
> > causes the CCSD ground-state to be optimized instead of  the 
> excited state.  How can MOLPRO be forced to optimize the excited-sate energy?
> >
> > best wishes,
> > Jeff Reimers
> >
> >
> >
> >
> >
> >
> >
> >
> > Professor Jeffrey R. Reimers FRACI FAA
> > School of Chemistry F11
> > The University of Sydney
> > Sydney NSW 2006 Australia
> > phone +61-2-9351-4417
> > fax      +61-2-9351-3329
> > http://www.chem.usyd.edu.au/~reimers/
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user


Professor Jeffrey R. Reimers FRACI FAA
School of Chemistry F11
The University of Sydney
Sydney NSW 2006 Australia
phone +61-2-9351-4417
fax      +61-2-9351-3329
http://www.chem.usyd.edu.au/~reimers/