degenerate open shells

From: "R. M. Macrae" <macrae.,at,.rikaxp.riken.go.jp>
Subject: degenerate open shells
Date: Tue, 01 Apr 1997 11:11:45 JST

 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.,at,.rikaxp.riken.go.jp *