From chemistry-request@www.ccl.net  Sun Sep 13 15:14:36 1998
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From: "Don Steiger" <dons@hamilton.math.missouri.edu>
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Date: Sun, 13 Sep 1998 14:14:31 -0500
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Subject: Multi-time scale integration.
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In the literature on multi-time scale integration, a lot of importance is
placed
on time reversibility.  Why this is so important is something that I have never
been able to figure out.  If an integration algorithm is efficient and produces
a small global error then why is this not sufficient.  If anybody can enlighten
me on this subject I would appreciate it.

-- 
Don Steiger
dons@hamilton.math.missouri.edu


From chemistry-request@www.ccl.net  Sun Sep 13 19:47:02 1998
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To: chemistry@www.ccl.net
From: moto@ch.wani.osaka-u.ac.jp (Motohiro NAKANO)
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Subject: [Q] Dmol .outmol file
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Dear CCL'ers,

Hello.  I have a question about the file format of .outmol files
generated by the MSI's Dmol program.

Recently I tried to calculate a conjugate system by Dmol
in order to know pi- and sigma-electron population, respectively.
Dmol provided me a result of population analysis for each
irreducible representation.  But when I summed up populations
on a specific atom over all irreducible representations,
it doesn't agree with the Mulliken atomic charge.

Maybe I have a misunderstanding in reading the .outmol file.
You can read my .outmol file at
  http://chehend1.ucsd.edu/~mnakano/c6br2o40.outmol
Any suggestion is welcome.  Thank you.