From 3aad23cb683a42f1112afb0cf26c4ad70c6abd88 Mon Sep 17 00:00:00 2001 From: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> Date: Mon, 12 Aug 2024 17:17:26 +0200 Subject: [PATCH 1/2] Update README.md --- README.md | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index a4ca234..4e0af94 100644 --- a/README.md +++ b/README.md @@ -1 +1,14 @@ -## MindLess Molecule GENerator +# MindLess Molecule GENerator + +## Installation + +TBD. + +## Usage + +TBD. + +## Acknowdledgements + +[T. Gasevic](https://github.com/gasevic) for creating an initial `GitHub` [migration](https://github.com/gasevic/mlmgen) of the code and providing important adjustments to the workflow. +[S. Grimme](https://www.chemie.uni-bonn.de/grimme/de/grimme) and M. Korth for the original code written in Fortran associated to the publication in [J. Chem. Theory Comput.](https://pubs.acs.org/doi/full/10.1021/ct800511q). From 28f48412552a8128a73dd647d2d6be8f78590db3 Mon Sep 17 00:00:00 2001 From: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> Date: Mon, 12 Aug 2024 17:21:38 +0200 Subject: [PATCH 2/2] Update README.md --- README.md | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/README.md b/README.md index 4e0af94..0bf6af7 100644 --- a/README.md +++ b/README.md @@ -8,6 +8,26 @@ TBD. TBD. +When using the program for academic purposes, please cite: + +_J. Chem. Theory Comput._ 2009, **5**, 4, 993–1003 +``` +@article{doi:10.1021/ct800511q, +author = {Korth, Martin and Grimme, Stefan}, +title = {“Mindless” DFT Benchmarking}, +journal = {Journal of Chemical Theory and Computation}, +volume = {5}, +number = {4}, +pages = {993-1003}, +year = {2009}, +doi = {10.1021/ct800511q}, +note ={PMID: 26609608}, +URL = {https://doi.org/10.1021/ct800511q}, +eprint = {https://doi.org/10.1021/ct800511q} +} +``` + + ## Acknowdledgements [T. Gasevic](https://github.com/gasevic) for creating an initial `GitHub` [migration](https://github.com/gasevic/mlmgen) of the code and providing important adjustments to the workflow.