[molpro-user] Is EOM-CCSD will work for open shell molecules

Tatiana Korona tania at tiger.chem.uw.edu.pl
Fri May 14 11:43:20 BST 2010

Dear Dr. Reddy,

As written in the manual, EOM-CCSD works only for close-shell reference states 
and for singlet excited states.

Best wishes


On Fri, 14 May 2010, samala nagaprasad reddy wrote:

>      Dear sir
>           I am trying to calculate excitation energies of low lying 10
> states using EOM-CCSD method my molecule is open shell ,it's not giving EOM
> results of 10 states(I think it works only for open shell) please suggest me
> which is the better option to calculate a lot of excited states. Here i am
> attaching my input file.
> Thanking you sir
> S.Nagaprasad Reddy

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

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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