mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
20 lines
586 B
Bash
Executable File
20 lines
586 B
Bash
Executable File
#! /bin/bash
|
|
|
|
MOL="H2"
|
|
BASIS="VTZ"
|
|
R_START=0.5
|
|
R_END=3.0
|
|
DR=0.05
|
|
|
|
for R in $(seq $R_START $DR $R_END)
|
|
do
|
|
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
|
echo " 2 1 1 0 0" >> examples/molecule.$MOL
|
|
echo "# Znuc x y z" >> examples/molecule.$MOL
|
|
echo " H 0. 0. 0." >> examples/molecule.$MOL
|
|
echo " H 0. 0. $R" >> examples/molecule.$MOL
|
|
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
|
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
|
|
done
|
|
|