CCL: suggestions for density functionals for polycyclic heteroaromatic compounds

[David Shobe <shobedavid---gmail.com>]

Thanks for the suggestion, Robert. I have only Google Scholar at my
 disposal now. The many, many part seems to be my problem :-) as I have put
 in all the relevant keywords and still find nothing relevant on the first
 page. I think what I need is Boolean search capability, but Google Scholar
 doesn't seem to have it.
 --David Shobe
 On Sun, Apr 28, 2024, 2:08 PM Robert Molt r.molt.chemical.physics]^[
 gmail.com <owner-chemistry _ ccl.net> wrote:
 >
 > 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>
 >
 >