Subject: MOPAC7 Problems?

From: David Close <[email-masked]>
Date: Tue, 17 Jan 1995 14:17:04 -0500 (EST)

Dear Netters:
  In December I wrote this group about problems with MOPAC7 on a PC.
Some of the discussion (Summarized on Dec. 6, 1994) involved DOS vs.
LINUX etc.  But the bottom line is that Rainer Koch convinced me that
my errors were very small, and that for the test case I was considering,
MOPAC7 appeared to be working.
  Further tests have indicated new problems.  On Nov. 25, 1993 Mike
Peterson submitted a test example "MOPAC6 under LINUX" involving a
carboxyl radical with the correct answer 3.19 Kcal.  I get 4.19 Kcal.
  On Oct. 2, 1993 Wojiech Galazka sent in an example of C.I. = 2 on water.
The result was 58.99497 Kcal.  I get 59.40290.
  I feel that these are significant differences, and that maybe I have
some problems with my version of MOPAC7.  Can anyone tell me if I should
be concerned?  It would be most helpful to have some more good test
examples.  I would like to run these tests, and perhaps request further
output with DEBUG keywords inserted so that I can track down any errors
that may be ocrurring.
  Regards,  DAve Close.