[molpro-user] uneven occupations and oscillator strenghts with eom-ccsd reg
tania at tiger.chem.uw.edu.pl
Sat Jun 26 23:35:26 BST 2010
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?
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)
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