quack/GoQCaml

mirror of https://github.com/pfloos/quack synced 2024-11-19 12:32:36 +01:00
#! /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
new files 2020-01-17 15:31:38 +01:00			`#! /bin/bash`

			`cd int`
lr from Toto 2020-04-14 15:59:34 +02:00			`../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`