From owner-chemistry@ccl.net Tue Mar 17 13:44:00 2015 From: "Susi Lehtola susi.lehtola:_:alumni.helsinki.fi" To: CCL Subject: CCL: The importance of analytic second derivatives Message-Id: <-51127-150317124051-28721-+7jhMvvcOLgVhlXMWI01kQ|-|server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 17 Mar 2015 09:40:39 -0700 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola]|[alumni.helsinki.fi] On 03/17/2015 07:11 AM, Víctor Luaña Cabal victor^^^fluor.quimica.uniovi.es wrote: > 2) No method that I know has implemented the derivatives of the > wavefuncion or of the energy with respect to the orbitals, nor with > respect to the electronic occupation of orbitals. It would nice > to do it. Examples of methods that implement derivatives of the energy with respect to the orbitals are multi-configurational self-consistent field theory, and orbital-optimized theories such as orbital-optimized MP2 and orbital-optimized doubles (OD). -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola]*[alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA -----------------------------------------------------------------------