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From: firth@sei.cmu.edu (Robert Firth)
Newsgroups: sci.misc
Subject: Re: atomic simulation software ...
Message-ID: <5286@aw.sei.cmu.edu>
Date: 29 Apr 88 12:45:29 GMT
References: <203@heurikon.UUCP> <4864@cup.portal.com> <6567@lll-winken.llnl.gov> <14715@oddjob.UChicago.EDU>
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In article <14715@oddjob.UChicago.EDU> matt@oddjob.UChicago.EDU (D 1 4 U 2 C) writes:
>colvin@mozart.llnl.gov.UUCP (Mike Colvin) writes:
>) There is now a growing field of chemistry known as ab initio
>) quantum chemistry ...  although the methods are approximate, they
>) are entirely from first principles, no empirical data is used.
>
>Wow!  This is amazing!  How did they calculate the mass of the
>electron?						:-)
>			Matt

When I did this sort of thing, we didn't bother to calculate it.
From "first principles", the mass of the electron is 1.

You also assume the mass of the proton is infinity, the gravitational
constant zero, and voila! you have the Hartree-Fock self-consistent
field equations.

What amazed me was not that I could get good answers with a machine
about the power of a Mac 512E, but that I could get any sane answers
at all! (PS: I still have the programs, in Titan Autocode would you
believe)