#!/usr/bin/env bash for i in $* do name=`basename $i .com` sed -e '/^%/d; /^#/s/$/ Field=X-10/' $i > ${name}-x.com sed -e "/^%/d; /^#/s/$/ Field=X+10/" $i > ${name}+x.com done
Kind of my extended memory with thoughts mostly on Linux and related technologies. You might also find some other stuff, a bit of SF, astronomy as well as old (quantum) chemistry posts.
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Wednesday, June 28, 2006
gaussfield.sh v0.1
It can be very useful to obtain value of some molecular properties in electric field. I.e. you can get dipole moment of excited states from energies in fields F and -F, hyperpolarizability from analytic polarizability etc. But it's quite annoying to create many very similar Gaussian input files, so I wrote short script to created this files:
Labels:
computing,
Gaussian,
quantum chemistry,
sed,
shell
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