CCL: Case Studies of QM Computational Chemistry in Reactivity



 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.