• symmetry-smart chem-draw/coordinate-transformation program

    From Luis Torres@21:1/5 to John Osborn on Fri Oct 2 20:32:17 2020
    On Tuesday, November 9, 1999 at 3:00:00 AM UTC-5, John Osborn wrote:
    ASG wrote:

    In article <3826F3...@br.ac.uk>,
    John Osborn <j.c.o...@br.ac.uk> wrote:

    the following relatively
    old compilation specifies the point groups for many of the entries: Landolt-Bornstein Numerical Data and Functional Relationships in
    Science and Technology, New Series (ed. A Encken): Group II, vol. 7 - Structure Data of Free Polyatomic Molecules.
    NB The editor given above is the editor of the entire series, not of
    this particular volume: it may not be catalogued in a library under
    the name of Encken.
    Thanks; I'll look it up. BTW, are these standard QM or ctystallographic point groups? I'm looking for the former.
    I don't know what you mean by a standard QM point group. The point
    groups in the above data set are simply the conventional point groups
    of the molecules in question. They may or may not happen to be crystallographic point groups, depending on whether or not
    all symmetry elements in a given molecule are capable of existing in
    a crystal (i.e. the point group will be a crystallographic point
    group if the only proper or improper rotation axes in the molecule
    are 1-, 2-, 3-, 4- or 6-fold axes; there may or may not be an
    inversion centre and/or mirror plane(s) as well). If a particular
    gas phase molecule does happen to have a crystallographic point
    group (which many do), this does not mean that the compound will
    crystallise with a crystal structure having that particular group:
    some or all of the symmetry elements may be lost on crystallisation.
    --
    John Osborn
    University of Bradford, UK.
    To reply by email, replace "br" by "bradford" in my email address.
    How did you guys do since then?

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  • From dlzc@21:1/5 to Luis Torres on Sat Oct 3 08:04:51 2020
    On Friday, October 2, 2020 at 8:32:19 PM UTC-7, Luis Torres wrote:
    ...

    How did you guys do since then?

    This is a 21 year old thread. None of these respondents have posted here in years. I doubt that any of them have seen your question.

    See if this addresses your question: https://math.nist.gov/mcsd/savg/tutorial/cqc.html

    David A. Smith

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