From c464f4682f82a6dbcdd6fcdba2e797b2602cc1a7 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Mon, 4 Dec 2023 12:27:07 +0000 Subject: [PATCH] Update geometry table from mctc-lib supported files --- source/geometry.rst | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/source/geometry.rst b/source/geometry.rst index 58e438ca..e810b0fb 100755 --- a/source/geometry.rst +++ b/source/geometry.rst @@ -15,13 +15,17 @@ Currently the following input formats are supported by ``xtb``. Format Basename Suffix molecular periodic ======================= ================= ======================= =========== ========== Turbomole coord coord, tmol x 3D - xyz file xyz x + xyz file xyz, log x mol file mol x Structure-Data file sdf x Protein Database file pdb x Vasp's POSCAR/CONTCAR poscar, contcar vasp, poscar, contcar 3D genFormat gen x 3D Gaussian external ein x + QCSchema JSON json x + Chemical JSON cjson x 3D + FHI-aims geometry.in geometry.in x 3D + QChem molecule format qchem x ======================= ================= ======================= =========== ========== .. note:: The default format is always Turbomole and neither the suffix nor the