From owner-chemistry@ccl.net Fri Mar 17 12:53:00 2006 From: "Rzepa, Henry h.rzepa _ imperial.ac.uk" To: CCL Subject: CCL:G: ROHF/analytic Hessian and f,g,h functions? Message-Id: <-31226-060317124127-1288-AXyajigzB5AlKtdlLxt8ig-#-server.ccl.net> X-Original-From: "Rzepa, Henry" Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Mar 2006 16:47:45 +0000 Mime-Version: 1.0 Sent to CCL by: "Rzepa, Henry" [h.rzepa+/-imperial.ac.uk] Could anyone advise on what quantum codes support analytic 2nd derivatives for open shell ROHF wavefunctions with a basis which includes f functions and higher? G03 does not do this ; GAMESS(US) does so only for bases without f and higher, Jaguar does not. Before trying the rest of the breed, I thought I might ask this list? -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs%x%mac.com (iChat) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax).