CCL: suggestions for density functionals for polycyclic heteroaromatic compounds

[Brian Skinn <brian.skinn:+:gmail.com>]

David,

A thought: have you been filtering on the term 'benchmark'/'benchmarking' in your searches?

It's been a while since I've done any literature deep dives, but as I recall that's the term most often used for comparing the performance of various computational methods on a specific class of compounds. E.g., 'DFT functional benchmarks for polycyclic heteroaromatic compounds.'

-Brian

On Mon, Apr 29, 2024 at 1:10 AM David Shobe shobedavid[A]http://gmail.com">gmail.com <owner-chemistry-.-ccl.net> wrote:

Well, I misspoke. Google Scholar does have Boolean searching; they just don't advertise it. I'm down to 1180 results now (and have not restricted to the last 10 years yet). I still can't focus the search on comparisons of DFT methods versus comparisons between compounds, but it's a start.

--David Shobe 

On Sun, Apr 28, 2024, 4:24 PM David Shobe shobedavid[#]gmail.com <owner-chemistry+/-ccl.net> wrote:

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



-= This is automatically added to each message by the mailing script =-
E-mail to subscribers: CHEMISTRY+*+ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST+*+ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/