[molpro-user] EOM-CCSD numerical geometry optimization

[Kirk Peterson]

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