From owner-chemistry@ccl.net Sun Apr 7 10:42:00 2019 From: "Pierre Archirel pierre.archirel%x%u-psud.fr" To: CCL Subject: CCL: Excessive mixing of frozen core and valence orbitals Message-Id: <-53672-190407104040-17231-YJqBPGjX9+9KAv6RN8fKFA[#]server.ccl.net> X-Original-From: "Pierre Archirel" Date: Sun, 7 Apr 2019 10:40:37 -0400 Sent to CCL by: "Pierre Archirel" [pierre.archirel_+_u-psud.fr] Dear colleague, I think your difficulty will be easily solved by the command td=(nstates=50,full). Best wishes, Pierre Archirel, LCP Universite Paris-Sud Orsay France pierre.archirel+u-psud.fr