From owner-chemistry@ccl.net Thu Jan 26 17:14:00 2017 From: "Susi Lehtola susi.lehtola * alumni.helsinki.fi" To: CCL Subject: CCL: interesting article in Science on DFT Message-Id: <-52613-170126165707-24114-NM+zviJIZc73rzhPZw5xfg%server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 26 Jan 2017 13:56:53 -0800 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola---alumni.helsinki.fi] On 01/26/2017 10:16 AM, Thomas Manz thomasamanz_._gmail.com wrote: > A recent issue of Science contained an interesting article "Density > functional theory is > straying from the path toward the exact functional"[1]. This has already been discussed on the list in the thread "DFT discovers it's recapitulating QSAR" I'd like to repeat my arguments in http://www.ccl.net/cgi-bin/ccl/message-new?2017+01+06+006 that you could rewrite the result of the study as a much less catching "Minnesota functionals fail to reproduce electron density in small atoms and cations" -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola-x-alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA -----------------------------------------------------------------------