From owner-nwchem-users@emsl.pnl.gov Fri May 7 10:38:12 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i47HcCjO016616 for ; Fri, 7 May 2004 10:38:12 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i47HcCtv016615 for nwchem-users-outgoing; Fri, 7 May 2004 10:38:12 -0700 (PDT) Date: Fri, 07 May 2004 12:32:28 -0500 From: "H. Georg Schreckenbach" Subject: NWCHEM analytic ECP second derivatives? To: nwchem-users@emsl.pnl.gov Message-id: <833D48A5-A04C-11D8-8282-000A9593094A@cc.umanitoba.ca> MIME-version: 1.0 (Apple Message framework v553) X-Mailer: Apple Mail (2.553) Content-type: text/plain; charset=US-ASCII; format=flowed Content-transfer-encoding: 7bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem users, could somebody please enlighten us as to whether or not NWChem does analytic ECP second derivatives? -- The manual is not quite clear about that, at least in my reading, and it appears to me that they would not be available. On the other hand, just doing a calculation yields frequencies that look reasonable. Thank you! Georg Schreckenbach -- Dr. H. Georg Schreckenbach Department of Chemistry, University of Manitoba Winnipeg, MB, R3T 2N2, Canada phone: (+204) 474-6261 FAX: (+204) 474-7608 http://home.cc.umanitoba.ca/~schrecke/