CCL: Constructive DFT suggestions appreciated

 Sent to CCL by: Ray Merewether [Ray.Merewether|*|seescan.com]
 Alan,
 Here is a paper from 2012:
 Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT
 Calculations of Molecular Thermochemistry: Understanding and Correcting the
 Problem
 Holger Kruse†, Lars Goerigk‡, and Stefan Grimme*§
 J. Org. Chem., 2012, 77 (23), pp 10824–10834
 DOI: 10.1021/jo302156p
 Hope it helps.  At the very least it is a place to start.
 -----Original Message-----
 > From: owner-chemistry+ray_merewether==deepsea.com#,#ccl.net [mailto:owner-chemistry+ray_merewether==deepsea.com#,#ccl.net] On Behalf Of
 Susi Lehtola susi.lehtola!^!alumni.helsinki.fi
 Sent: Tuesday, September 22, 2015 3:49 PM
 To: Ray Merewether
 Subject: CCL: Constructive DFT suggestions appreciated
 Sent to CCL by: Susi Lehtola [susi.lehtola###alumni.helsinki.fi]
 On 09/22/2015 02:31 PM, Alan Shusterman alan=-=reed.edu wrote:
 > I have read several CCL messages over the past few weeks disparaging a
 > correspondent's choice of DFT functional (usually B3LYP, but not
 > always) as being obsolete, useless, or both.
 >
 > These are perfectly fair opinions to share, but they are not constructive.
 > If you want to disparage a computational approach, fine with me, but
 > please recommend at least *one* better alternative. I would like to
 > learn what you think I should use, not just what I should not use.
 >
 > You don't need to cite publications or explain why you prefer a
 > particular functional. I can look that up once you tell me which
 > functional(s) you think are worthy.
 This is certainly true. However, this *is* the computational chemistry list, and
 most of the people here are scientists. The main duty of a scientist is keep up
 to date with current methodology. Or, at least do a literature search when
 someone tells you your method is outdated and that you can get much better
 results with the same resources by using more modern techniques, as has been
 pointed out (even with some suggestions for alternatives) by many people on the
 forum.
 Unlike in the B3LYP/6-31G* days, where all you had was a hammer so every problem
 started to look like nails, today there are specialized methodologies for each
 field so general advice is harder to give, and so the responsibility really
 rests on the researcher.
 [We wouldn't even be in the current jam if article reviewers were more strict
 about the use of obsolete methodologies, but at that stage it is somewhat too
 late. The reviewers might also not be computational chemists.]
 --
 -----------------------------------------------------------------------
 Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
 susi.lehtola=alumni.helsinki.fi   Lawrence Berkeley National Laboratory
 http://www.helsinki.fi/~jzlehtol  USA
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