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.
Search This Blog
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++} '
done
No comments:
Post a Comment