[molpro-user] doubly excited state

[Kirk Peterson]

Lukas,

unfortunately EOM-CCSD is not able to compute states corresponding to  
a true double excitation.  The state must be dominated by a single  
excitation relative to the ground state. You'll have to try MRCI or  
CASPT2.

-Kirk

On May 19, 2008, at 12:37 PM, Lukáš Félix Pašteka wrote:

> Hello,
>
> I have a problem computing doubly excited state. How can I tell  
> MOLPRO to compute exact doubly excited state (two electrons from  
> HOMO to LUMO+1)? I tried:
>
>  eom, -3.1, -3.2
>  eompar,inisingl=0
>
> which computed few states but not the one I am interested in. I  
> would be grateful for any advice. Thanks in advance.
>
> Lukas Pasteka

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