From chemistry-request@server.ccl.net Sat Jun 5 13:22:23 1999 Received: from cerberus.ulaval.ca (cerberus.ulaval.ca [132.203.250.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA14627 for ; Sat, 5 Jun 1999 13:22:23 -0400 Received: from fluor.chm.ulaval.ca (fluor.chm.ulaval.ca [132.203.70.9]) by cerberus.ulaval.ca (8.8.7/8.7.3) with ESMTP id NAA06877 for ; Sat, 5 Jun 1999 13:25:34 -0400 (EDT) Received: (from anh@localhost) by fluor.chm.ulaval.ca (8.6.12/8.6.12) id FAA08792 for CHEMISTRY@ccl.net; Sat, 5 Jun 1999 05:47:09 -0400 From: "Nguyen N. Anh" Message-Id: <9906050547.ZM8790@fluor.chm.ulaval.ca> Date: Sat, 5 Jun 1999 05:47:06 -0400 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: CHEMISTRY@ccl.net Subject: CASSCF questions Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear cclers, I'am doing simple CAS(2,2) calculations using G94. However it does not return orbital energies. But I badly need them. How can I print out orbital energies? Suppose that I want to calculate an excited state by using CAS(2,2,NRoot=3). Is that correct that the molecular orbitals returned are optimized for this excited state, and not for the ground state? If I look at the occupancy of the orbitals of the main configuration of this excited state, I see that those orbitals are unoccupied. But they are supposed to be occupied in that excited state. Why is that? Thank you for your help. -- Nguyen Nam Anh Quebec, Canada E-mail: anh@chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/