From macrae@rikaxp.riken.go.jp Mon Mar 31 21:33:06 1997 Received: from ns.riken.go.jp for macrae@rikaxp.riken.go.jp by www.ccl.net (8.8.3/950822.1) id VAA03421; Mon, 31 Mar 1997 21:11:49 -0500 (EST) Received: from rikax1.riken.go.jp (rikax1.riken.go.jp [134.160.3.2]) by ns.riken.go.jp (8.8.5/8.8.5) with SMTP id LAA00643 for <@ns.riken.go.jp:CHEMISTRY@www.ccl.net>; Tue, 1 Apr 1997 11:11:48 +0900 (JST) Received: by rikaxp.riken.go.jp (MX V4.2 AXP) id 52; Tue, 01 Apr 1997 11:11:45 JST Date: Tue, 01 Apr 1997 11:11:45 JST From: "R. M. Macrae" To: CHEMISTRY@www.ccl.net Message-ID: <009B2215.F2A511D3.52@rikaxp.riken.go.jp> Subject: degenerate open shells Dear CCL subscribers Looking in the archive I saw some discussion from some considerable time back (around 1993) on the topic of G92 calculations on linear systems with x,y degenerate open shells, the point being that UHF gives the wrong result apparently even if nonstandard guess orbitals are used. (In some other programs apparently one can generate fractional occupancies with equally populated x and y components and this constraint will be retained throughout the calculation.) ROHF, on the other hand, will not of course give correct spin-dependent properties. There didn't seem to be a satisfactory outcome to this discussion at the time (unless, of course, i missed it). My question is, then: is there a satisfactory solution or workaround to this problem either in G92 or G94? Sincerely Rod * Rod Macrae * Muon Science Laboratory * macrae@rikaxp.riken.go.jp *