[molpro-user] uneven occupations and oscillator strenghts with eom-ccsd reg

[Tatiana Korona]

Hi,

Try:

{ccsd;
dm,5602.2
cprop,SHIFTET1=0.2
eom,3.1,3.2,2.3,3.3,trans=1
}

This worked for me.

btw. I have noticed that your orbital energies of HOMO and LUMO are quite small
(try: gprint,orbital=1). The convergence problems of your original input are du$
to these small energy differences. Are you sure that your geometry is OK?

Best wishes,

Tatiana

On Wed, 23 Jun 2010, Rajagopala Reddy seelam wrote:

> Dear Molpro users and developers,
>
> I carried out an eom-ccsd calculation to get excitation energies and oscillator strengths using molpro 2006.2 version. But the results suggests there is a problem. Occupation and oscillator strengths are too high in some cases (around 900 for occupation in one orbital and 1300 in oscillator strength). I thick this is due to unconvergence of residuum. Norm of residuum is  0.1030172293E+06
>
> How to make this property to converge, I did not find information any where in manual.
> Thank you for your cooperation
>
>
>    Best regards,                                                                                                      
>                                                                  S.Rajagopala Reddy
>                                                                                       Prof.Mahapatra lab
>                                                                                       School of Chemistry
>                                                                                   University of Hyderabad
>

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)