mirror of
https://github.com/pfloos/quack
synced 2024-09-01 08:43:41 +02:00
6 lines
188 B
Bash
Executable File
6 lines
188 B
Bash
Executable File
#! /bin/bash
|
|
|
|
cd int
|
|
../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
|
|
###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
|