From owner-chemistry@ccl.net Thu Jul 11 09:10:00 2019 From: "Pierre Archirel pierre.archirel_._u-psud.fr" To: CCL Subject: CCL: polarisation for SDD basis Message-Id: <-53792-190711090755-16115-tSo50dVHMTWD/JjU7tZCOQ-.-server.ccl.net> X-Original-From: "Pierre Archirel" Date: Thu, 11 Jul 2019 09:07:53 -0400 Sent to CCL by: "Pierre Archirel" [pierre.archirel%a%u-psud.fr] Dear Mo, These numbers have been optimised by myself! The data I gave is for a methylphosphate molecule, I have varied them and chosen the set which minimises the DFT energy of the molecule. This must be done whenever polarisation functions have not been published. Note that this must be done in principle for every new system. I hope this is clear to you? Best wishes, Pierre Pierre Archirel, LCP, Orsay, France pierre.archirel]-[u-psud.fr