about the ./dymprefactor.pl script

Vasp transition state theory tools

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chwang45
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about the ./dymprefactor.pl script

Post by chwang45 »

The script, dymprefactor.pl says after doing 'dymprefactor <minimum eigen values> <transition eigen values>', "The prefactor for this system (in units of inverse cm) is ..."

Is the unit right?
Last edited by chwang45 on Wed Sep 21, 2005 3:56 am, edited 1 time in total.
buber
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Post by buber »

It is, you need to convert it to Hz for the standard usage of it. Do that by multiplying by the speed of light in cm/s and divide by 10e12. That should do it. (This gives the prefactor in units of TerraHertz.)

Graeme, my original script also gave the prefactor in Hz but the new one does not. Is there a reason that the script was changed? Was there a bug in the previous version?
graeme
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Post by graeme »

I'm not sure why that would have been changed -- I certainly didn't change it. Maybe Andri knows? Feel free to change it back; I think that units of seconds makes far more sense for a prefactor.
buber
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Post by buber »

Well, these are the lines that used to be in there:

$c=2.99792458e10;
$prehertz=$prefactor*$c/10e12;
print " (in units of TerraHertz) is $prehertz\n";

Maybe one of you guys could fix it? It would take me longer to figure out how to use CVS again (I only use it once or twice a year...).
graeme
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Post by graeme »

I've made the change in CVS. It's really easy to make these changes. If you have checked out the vtstscripts using an account on theory, you can make your changes permanent by typing: cvs commit
andri
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Post by andri »

I don't recall making any changes to it. Feel free to make any changes / enhancements you want to.
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