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 View of /tags/2018/scripts/HLscripts/get_energy_g09_MP2.sh
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Mon Apr 15 09:29:06 2019 UTC (5 years, 1 month ago) by tsscds File size: 145 byte(s) bug in get_energy_g09_MP2.sh file=$1
nc=$2
awk '/sp ca/{++fl};/MP2/{if(fl=='$nc'-1 && NF==6) e=$NF};END{print e}' $file | sed 's/D/ /g' | awk '{printf "%14.9f\n",$1*10^$2} '
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