Subject: QCPE Extended Hueckel Program (No. 571)

From: "Merethe Sjovoll" <[email-masked]>
Date: Fri, 4 Jul 1997 12:14:04 -0600

Hello everyone,

I was wondering whether anybody have experience with the QCPE program no. 571
which is an extended Hueckel program. I have certain problems when trying to
run the test examples that follow the code. It appears that there is something
wrong with the file that the EH code passes on to the property code (fort.1),
although the EH calculation seem to run nicely. The program starts to read read
the file, but the numbers are totally crazy.
The other thing is the plotting program which follows, compiles with a lot of
errors on an IBM 590. The README file that follows says the code is not
debugged for SGI computers. It appears not to be for IBM either.
 Has anybody experienced the problems that I describe? Has anybody debugged the
plotting program, and is it a big job? I would also be interested in having the
programs run on an SGI machine.
 Please send eventual responses directly to me, as this subject is possibly of
limited interest to most of the CClist members.

Best wishes

Merethe

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Merethe Sjovoll, Ph.D.                      *          *
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