Re: [cclib-devel] oscillator strengths/transition dipoles (was: etsecs conversions)

[Karol L. <kar...@kn...>]

On Wednesday 28 of March 2007 15:08, Karol Langner wrote:
> > >I'm not too surprised that Gaussian and GAMESS give
> > > entirely different trnsition dipoles and oscillator strengths (compare
> > > the water_cis jobs in both programs). An I mean entirely - Gaussian
> > > often gives zero (0.0000) where GAMESS gives significantly non-zero
> > > numbers. In Jaguar, again different numbers - although here they
> > > qualitively agree with those in GAMESS and so might result from
> > > numerical differences. I don't understand this, or I'm not reading the
> > > numbers right.
> >
> > I think we're hitting the limit of our knowledge here. :-)
>
> Very true :) I'd like to push my limit a little bit further in this topic,
> though.

Well, looks like if I use the SAPS hamiltonian in GAMESS (hamtyp=saps), the 
oscillator strengths are fine, they agree with Gaussian and Jaguar. That's 
good news! I uploaded test for both types of hamilatonians.

The determinant0-based one is the problematic one - I don't know if it's an 
error in the program or if it's a different algorithm, but I will inquire. 
Notice, though, that the oscillator strengths for transitions to triplet 
states are non-zero in water_cis_dets.out, which is theoretically impossible 
unless spin-orbit coupling is taken under consideration.

Karol

-- 
written by Karol Langner
Thu Mar 29 22:14:35 CEST 2007