2楼: Originally posted by jerkwin at 2014-03-26 22:55:38
你要把gif里面的R替换成需要的值啊
用sed就可以了

#!/bin/bash

for (( R=1; R<=10; R++))
do

cat > run_$R.gjf << EOF
%chk=run_$R.chk
# B3LYP/aug-cc-pvdz

Just for example ...

0 1
H
H 1 $R

EOF

g09 run_$R.gjf run_$R.out

done