MOPAC; Degenerate Energy levels....

 Dear All,
 A couple of weeks ago, I asked the list for some advice concerning an error
 message that was plaguing my work.
 Many thanks to the following people for responding:
 Ernest Chamot
 Yong Huang
 Jimmy Stewart
 Gerd Thys
 The error message is:
 `Degenerate energy levels detected in the MECI.  Some of these levels would be
 treated by MECI, while others would not.  This would lead to non-reproducable
 electronic energies.
 Job stopped;  to continue specify GEO-OK."
 I tried to use the keyword PRECISE to try and resolve the energy levels, but
 this did not work.  In the end, I used GEO-OK to prevent the prevent the
 program from exiting.
 The first part of my question was:
 What does this error message mean?
 The M.O. energy levels at the end of the SCF calculation are checked to see if
 a C.I. can be done in a valid manner.  Orbitals with energies within 0.1eV are
 considered degenerate by MOPAC.  If the active space of the C.I. includes some
 but not all of the degenerate orbitals, then the C.I. is not meaningful.
 What are the consequences of specifying GEO-OK?
 The consequences of specifying GEO-OK are to make the calculation meaningless
 in the case of SCF calculations.  In the case of geometry searches and reaction
 pathways, then the keyword may be used, as the geometry and orbital energies
 will change.  The calculation may be tested once a stable geometry is obtained
 by running an SFC CI calculation - If no error message is generated, then it's
 fine.
 Things to do to try and avoid generation of the error message:
 i)	PRECISE  -  Does not prevent the error from arising
 ii)	Use a different C.I. level to try and exclude all the degenerate M.O.s
 	or including all of them
 iii)	Specify the C.I. Manifold more explicitly.  Use, eg, C.I.=(5,3)
 Thank you all for your help, and I hope that this summary is helpful to some
 of you,
 Jason
 _______________________________________________________________________________
 Jason Lye,                       |
 Dye Synthesis Research Group,    |
 College Of Textiles,  Box 8301,  |     "If we did'nt have any bones,
 North Carolina State University, |      we would have to live in a bucket."
 Raleigh, N.C. 27695 - 8301       |
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       jlye $#at#$ tx.ncsu.edu           |
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