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Monday, September 10, 2007

Getting the Molcas CASPT2 exciation energy

This is the short bash/awk script printing an energy of excitation to a first excited stated obtain by CASPT2 method in Molcas6:
for i in *.log
do echo $i
grep "Total energy:" $i| gawk ' BEGIN {l=1} {if (l==1) {a=$3} else if (l==2) \
{b=$3; print 27.2097*(b-a)} l++} '