From d4ca292ffdbdfecad50a24ae4082036ec5ab74a3 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 10 Jul 2023 20:04:45 +0200 Subject: [PATCH] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index efdfad4..6bd18f8 100644 --- a/README.md +++ b/README.md @@ -31,7 +31,7 @@ PySCF is used for the computation of one- and two-electron integrals (mainly). ``` QuAcK 💩 % cd $QUACK_ROOT -QuAcK 💩 % python3 PyDuck.py -h +QuAcK 💩 % python PyDuck.py -h usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ This script is the main script of QuAcK, it is used to run the calculation. If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current