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extraction of data from output files

Michal P Krompiec
michal.krompiec@gmail.com


Hello,
Questions about extracting data from output files appear now and again, so I'd like to share some examples.

to get the final energy from a DFT or RHF calculation (single point or geometry optimization):
grep "FINAL ENERGY" file.out | tail -n1 | awk '{print $4}'

to extract final geometry from a geometry optimization:
csplit file.out '%EQUILIBRIUM%+1' '%-------%+1' '/-------/'
cat xx00 | grep -P "[0-9]"

split PUNCH file in sections:
csplit PUNCH '/[\$]END/+1' '{*}'

get $vec group:
csplit PUNCH '%VEC%' '/[\$]END/+1'

For more complex tasks, I highly recommend cclib: http://cclib.sourceforge.net/wiki/index.php/Main_Page

Best wishes,
Michal


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