TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: Kwiatkowski on September 17, 2014, 01:42:54 PM

I'm working on determination of the plasmon excitations of spheres of different sizes.
I did the calculations for it using desy getting either the symmetry oh or d4h.
The excitations of all but one symmetry groups had a oscillator strength of 0.0 and the rotatory strength was 0.0 far all excitations.
If I used the symmetry group c1 all excitation had nonzero oscillator and rotatory strengths (with a great variance of values) and the resulting excitations were different from before.
Does anyone know, why the results differ that way?

maybe a matter of convergence thresholds.
If you run in C1 selection rules will only be fulfilled within numerical convergence of the structure, orbitals and densities. Large systems require often tighter thresholds.