mirror of https://github.com/pfloos/quack
19 lines
405 B
Bash
Executable File
19 lines
405 B
Bash
Executable File
#! /bin/bash
|
|
|
|
MOL="H2"
|
|
BASIS="cc-pvdz"
|
|
R_START=1.0
|
|
R_END=2.0
|
|
DR=0.1
|
|
|
|
for R in $(seq $R_START $DR $R_END)
|
|
do
|
|
echo "2" > mol/${MOL}.xyz
|
|
echo " " >> mol/${MOL}.xyz
|
|
echo "H 0. 0. 0." >> mol/${MOL}.xyz
|
|
echo "H 0. 0. $(printf %f $R)" >> mol/${MOL}.xyz
|
|
./GoDuck -x $MOL -b $BASIS -m 1 > ${MOL}_${BASIS}_$R.out
|
|
### echo $R `./extract.sh ${MOL}_${BASIS}_$(printf %f $R).out | tail -4 | head -1`
|
|
done
|
|
|