CCL: suggestions for density functionals for polycyclic heteroaromatic compounds

[Robert Molt <r.molt.chemical.physics],[gmail.com>]

 Sent to CCL by: Robert Molt [r.molt.chemical.physics ~ gmail.com]
Have you tried reading any of the many, many review articles published
 by many excellent scientists?
 On 4/28/24 1:10 AM, David Shobe shobedavid|*|gmail.com wrote:
> 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
 --
 Dr. Robert Molt Jr.
 r.molt.chemical.physics]|[gmail.com