From chemistry-request@ccl.net Tue Aug  4 13:06:04 1992
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Date: Tue, 4 Aug 92 10:07:33 -0400
From: friedman@tammy.harvard.edu (Dawn Friedman)
Message-Id: <9208041407.AA19106@tammy.harvard.edu>
To: chemistry@ccl.net
Subject: error message, g90
Cc: friedman@tammy.harvard.edu
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Status: R

  Dear Folks,
      I'm running a UHF calculation on an annoying radical anion that had
real trouble scf-converging at the first point.  Following g90 manual doctrine,
I set scf=qc, quadratic convergence.  This worked fine (though SLOWLY) for the
first point, and I got "SCF done" and an E(UHF) energy, followed by the
annihilation of the first spin contaminant.  Next line:
  
   Warning -- no substitutions information.
   (Enter /g90/l701.exe)
   Illegal unit           0 passed to NtrAsy
   error termination in ntrerr, iop =     -1
   Abort (core dumped)
  
  Now, the core dump is a charming characteristic of this particular setup
on a Sparcstation II, and while I'd love to be rid of it, I can live with it
for now.  But can anyone tell me what the rest of the error message means?
I need to optimize this baby, which will be a bit tough if I can never get past
the first point.  The keywords were just:
  
#uhf/6-311++g** opt optcyc=10 scf=qc nosymm
  
  Any ideas?
  
  Abjectly yours,
  Dawn
  friedman@tammy.harvard.edu

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From chemistry-request@ccl.net Tue Aug  4 14:10:15 1992
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Date: Tue, 4 Aug 92 12:06:17 EDT
From: Mingzuo Shen <shen@athena.cs.uga.edu>
Message-Id: <9208041606.AA05436@athena.cs.uga.edu>
To: chemistry@ccl.net
Subject: "least square plane" passing a series of atoms: help!
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Status: R

Hi all,

    I wonder if anybody has a program that determines the
"least square plane" which passes through a series of atoms,
whose Cartesian coordinates are known. 

    Thanks for any pointers,

Mingzuo Shen


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