Article View: sci.misc
Article #1072Re: atomic simulation software ...
From: Robert Firth
Date: Fri, 29 Apr 1988 12:45
Date: Fri, 29 Apr 1988 12:45
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1490 bytes
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)
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Path: arc1-ca.pugleaf.net!utzoo!mnetor!uunet!lll-winken!lll-tis!ames!ll-xn!oberon!bbn!rochester!pt.cs.cmu.edu!sei!sei.cmu.edu!firth 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> Sender: netnews@sei.cmu.edu Reply-To: firth@bd.sei.cmu.edu.UUCP (Robert Firth) Organization: Carnegie-Mellon University, SEI, Pgh, Pa Lines: 20