CCL: Constructive DFT suggestions appreciated



While I think is the responsibility of each one of us to read, think and
 analyze when choosing the level of theory to use in any computational study
 we perform, the idea of what Alan meant was the idea of any discussion:
 If you are going to discredit something or someone, you should give a
 reason, not just because.
 That is my point of view of the subject, just don't say something isn't
 good (at a particular case) without justifying and if is possible give some
 thoughts of what should be a better choice.
 Nico
 On Tue, Sep 22, 2015 at 9:34 PM Susi Lehtola susi.lehtola!^!
 alumni.helsinki.fi <owner-chemistry:+:ccl.net> wrote:
 >
 > 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 literature search when someone tells you your method is outdated and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
 > ----------------------------------------------------------------------->
 >
 >