chemistry, Computational Chemistry

Checking on geometry optimisations in Gaussian.

This is a useful oneliner that uses egrep to check on the status of a geometry optimisation. It is taken from Exploring chemistry with electronic structure methods: a guide to using Gaussian*, a very useful, albeit old, book about Gaussian 98. I usually copy the code below into a bash script, change its mode with chmod** and then place it in my personal script folder (which is indicated in my path). You could alternatively just put the egrep line as an alias in your shell profile.

#!/bin/bash
file=$1
egrep 'out of| SCF Don|Converged| NO |YES|exceeded' $file | grep -v '\\\\'

*Foresman, James B., and Æleen Frisch. Exploring chemistry with electronic structure methods: a guide to using Gaussian. Gaussian, 1993.

** chmod u+x

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