Free program to calculate the theoretical second moment from crystal structure data?

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Does anyone know of a free, available program I can use to calculate the theoretical second moment from crystal structure data? I was only able to find one online, written in a mix of FORTRAN 77/90. The current limitations of the program can't accommodate my system (big unit cell and lots of atoms), and FORTRAN coding really isn't my fortay.

Ideally, the program would be able to simulate second moment(s) by defining specific rotational axes, and modeling different rotational rates and hopping angles (and not be written in FORTRAN).

Many thanks in advance, Cortnie Vogelsberg

second-moment

asked Sep 28 '10 at 16:49

Cortnie Vogelsberg
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I suggest that you may look up the website:

http://weblab.mpip-mainz.mpg.de/weblab/weblab.html

And find the author's names as : V. Macho, L. Brombacher and H.W.Spiess I know that Prof. H.W. Spiess has several such second moment calculations carried out in several contexts and from the website you can also get the email address of Volker Macho:

macho@mpip-mainz.mpg.de

from them by correspondence it may be possible to get the appropriate program for your requiremnt.

S.Aravamudhan

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answered Oct 17 '10 at 01:34

SankarampadiAravamudhan
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updated Oct 17 '10 at 01:38

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Asked: Sep 28 '10 at 16:49

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Last updated: Oct 17 '10 at 01:38

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