Dear Dan
When you compare experimental results and DFT-based results you must
be very careful and you must know very well the limits of theory
itself and the limits of the specitic exchange-correlation functional
you apply. In your case:
1) you are comparing Kohn-Sham orbitals, a
Hi,
I am trying out a DOS calculation for a molecule of water, however, my
results are very inaccurate compared to literature (
http://www1.lsbu.ac.uk/water/water_methods.html). I was wondering if you
could give me some advice on improving my results. I am expecting states at
-14, -15, -19, and
