Subject: Re: CCL:MOPAC on PC's

From: Klaus-Peter Gulden <gulden@wocx03>
Date: Wed, 30 Nov 1994 16:19:27 +0100 (MET)

On Tue, 29 Nov 1994, David Close wrote:

>   Dear Netters:
>   I would like to know if others have had success with MOPAC or AMPAC
> on a PC.  I am trying to use Ivar Koppel's MOPAC 7.1 on my Gateway
> Pentium (P5-66).  Ivar sent me the FORTRAN code which I compiled using

I've ported MOPAC6.0 on Linux! I don't know whether this seems to be an 
appropriate solution for you. All test files have been successfully
calulated. It's compiled with the f2c converter and subsequent gcc
compilation. Only minor changes were neccessary to make the program
run on a LinuX-platform. 
You don't mention your operating system, but if you are interested I would 
like to give either the sources or the executables.

> mentioned the use of compilers from Microway or Leahey.  I am wondering
> if this is important.  Also it would help to know if Ivar's program has
> given reliable results in other situations.  Then there is this Pentium
> division error that everyone is discussing.  Can this influence MO
> calculations?

Are the sources to MOPAC7.1 free to the public? In this case you can give 
the FORTRAN-files and I try to port it on LinuX. So after that we can see
whether the numerical problems are due to the PENTIUM-division bug or 
due to the Microsoft SUPER POWER HYPER ..... (and so on) Compiler (or 
what do the comercials say?). 

ok, see you and bye
Klaus-Peter

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