From d44cabad2a3e1e76543353518146f6755ce6edad Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Tue, 19 Nov 2024 13:53:22 +0200 Subject: [PATCH] added conf_opt to examples page --- docs/source/examples.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/examples.rst b/docs/source/examples.rst index 86899a99cb..7c9b245cf4 100644 --- a/docs/source/examples.rst +++ b/docs/source/examples.rst @@ -28,7 +28,7 @@ Multiple species are defined using SMILES / an XYZ list / InChI:: job_types: rotors: true - conformers: true + conf_opt: true fine: true freq: true opt: true @@ -130,7 +130,7 @@ The same example as above ran via the API (e.g., in `Jupyter notebooks`__) would max_job_time=24, level_of_theory='CCSD(T)-F12/cc-pVTZ-F12//wb97xd/def2tzvp', scan_level='wb97xd/def2tzvp', - conformer_level='b3lyp/6-311+g(d,p)', + conformer_opt_level='b3lyp/6-311+g(d,p)', species=[spc1, spc2, spc3], )