quack/GoQCaml

#! /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 -c 1
###../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`
beyond TDA for dynamic BSE 2020-05-20 16:46:07 +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 -c 1`
dynamic correction 2020-04-22 00:39:52 +02:00			`###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5`