From owner-chemistry@ccl.net Thu Sep 10 06:11:01 2015 From: "Martin Korth martin.korth\a/gmail.com" To: CCL Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity Message-Id: <-51688-150910060905-8043-7JRjLReO2vw3qDG3t5Oaqw*o*server.ccl.net> X-Original-From: Martin Korth Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252 Date: Thu, 10 Sep 2015 12:08:57 +0200 MIME-Version: 1.0 Sent to CCL by: Martin Korth [martin.korth_-_gmail.com] I completey agree; not only 'level nerds', but also 'impact geeks' (like me nowadays) should try to be informed about the state of the art - there is simply no good argument for being lazy about methods ... Am 10.09.2015 um 03:31 schrieb Susi Lehtola susi.lehtola ~~ alumni.helsinki.fi: > > Sent to CCL by: Susi Lehtola [susi.lehtola%a%alumni.helsinki.fi] > On 09/09/2015 10:28 AM, Tom Albright talbright1234]=[gmail.com wrote: >> I wholeheartedly agree with you Victor. Too often I see "how high can >> I go" rather than a coherent explanation of why I got the results >> that I did and can I extrapolate this "understanding" to other >> examples. And no this is not the '90s. > > That's simply not true. If you use a crappy method (like 6-31G*/B3LYP > really is), then you are in no position to make any claims on why you > get the results you get, because you're relying on fortuitous error > cancellation between the method and the basis set. You're so far from > the basis set limit that you can't make real quantitative judgements > whatever the method is you're using. > > Yes, it's not the 90s, but too many people act like if it were. > Computational methods have progressed a whole lot since those days, > but still way too many people stick to old habits without so much as > an afterthought.