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Awk Script for Gaussian TD-DFT/TD-HF Analysis

When I am generating UV-Vis spectra (in some cases near-IR spectra) for some system, I am often dealing with hundreds of individual electronic transitions. And most of the time, these transitions don’t even matter (e.g. their oscillator strength is ~ 0). This happens a ton when I am generating spectra for semiconductor quantum dots. TD analysis shows tons of ‘transitions’ but they exist in the band gap, and I’d rather filter them out. See, for example, below:

qd33spectra

TD-DFT actually shows tons of transitions from ~2 to 4.5 eV…they just don’t matter! So for my own sanity in pouring through the data, I wrote this Awk script (well, Awk in a Bash script) to pull out the transitions I want, based on oscillator strength (intensity). If you don’t know Awk, you really should. It has nasty syntax (like Perl…), but once you get used to it, it makes text editing and parsing SO SO EASY. I love it. I use Awk all the time for my work. Take a look, and feel free to grab a copy for yourself. To run the script, just type (minus the quotes, and assuming you saved it as ‘tdanalysis’):

./tdanalysis [FILE] [minimum oscillator strength]

Enjoy!

#!/bin/bash

if ["$#" == "0"]; then  
 printf "********************\nTD_ANALYSIS\nPrints TDDFT Excitations above a given oscillator strength.\nUSE: td_analysis [LOG FILE] [MINIMUM OSCILLATOR STRENGTH]\n********************\n"  
 exit 1  
fi

# Grab file (Gaussian .log file) and desired minimum oscillator strength

# The MULT variable is used to give you

# % contributions based on whether the system is open or closed shell.

FILE=$1  
OSCIL=$2  
MULT=`gawk '/Charge/ && /Multiplicity/ {print $6%2+1}' $1`  
gawk -v mult=$MULT 'BEGIN {format = "%-6s %-10s %10s %10s %6s\n"  
 print "TD Analysis of",ARGV[1]}  
 /f=([0-9])/ { printf format, "\nEnergy [eV]:",$5, " ","Oscillator Strength:", substr($9,3,6)"\n ----------------------------------------------------------------"};  
 /->/ {printf format, "", $1$2$3,$4," ","("mult*100*($4)^2"%)"}  
 END { print "\nEnd of Analysis\n\n"}' $FILE \vert  gawk -v oscil=$OSCIL 'RS="\n\n" {if($6 > oscil) {print $0"\n"}}'

You may need to change gawk to awk, depending on your system. I’ve never had problems with gawk though.

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