I carried out a Lorentzian fitting of LUMO orbital of different molecules and the curves don't include all the point also sometimes open the curve peak as present in the attached file. I want to understand the physical meaning and estimate the accuracy of curves., finally, I can consider their results of the attched figure.
A model is just a model; nothing more. When you have all the experimental data (as you do), why then do you need or want to fit it to an (inadequate) model?
Thanks for your answer. It is a theoretical data and I try to calculate a parameter that needs Lorentzian distribution.
you alright, so I want to know if it possible to negligible the outline dots and take roughly data and to understand physically why the fitting doesn't consider this data even though doing two peaks
You have a perfect fit in that you have generated data using some model - this is then 'perfect'. You may have to consider, for example, a mix of 2 distributions (Gaussian, lognormal, whatever) to approximate to your 'truth'. I still don't understand why you would want to do this and how close you want to get to your generated data. It's not as if this is experimental data with noise that you may wish to model.
- Badges
- Science topic
- Similar topics
- Developmental Psychology
- Attachment