I realize that "best" density functionals is a
controversial topic, but I could use some help.
I want to do
a DFT study of a variety of polycyclic heteroaromatic compounds with heteroatoms
including B, N, O, P, and S. Mostly I am interested in relative energies of
isomers, bond lengths, and electron distribution within the molecule. The last
of these might be summarized by di- and quadrupole moments and/or by atomic
charges (another controversial topic!). I will also want to calculate monocyclic
species and carbocyclic species for comparison.
There
are now a bewildering number of density functionals, and I haven't really
kept up. Have there been any good studies or comparisons of density
functionals for heteroaromatic compounds?
--David
Shobe