From a6f6439a98fcb1b9c8383592a0b0f3e429a19684 Mon Sep 17 00:00:00 2001 From: "Kevin J. Sung" Date: Wed, 18 Oct 2023 20:54:26 -0500 Subject: [PATCH] update notebook --- docs/tutorials/04-lucj.ipynb | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/tutorials/04-lucj.ipynb b/docs/tutorials/04-lucj.ipynb index 6c7e12113..9b013c177 100644 --- a/docs/tutorials/04-lucj.ipynb +++ b/docs/tutorials/04-lucj.ipynb @@ -16,10 +16,12 @@ "outputs": [], "source": [ "import pyscf\n", + "import pyscf.mcscf\n", "import ffsim\n", "\n", "# Build a stretched ethene molecule\n", - "a = 1.339\n", + "bond_distance = 2.678\n", + "a = 0.5 * bond_distance\n", "b = a + 0.5626\n", "c = 0.9289\n", "mol = pyscf.gto.Mole()\n",