Merge branch 'main' of github.com:marcelmbn/MindlessGen

README.md

@@ -1 +1,34 @@
-## MindLess Molecule GENerator
+# MindLess Molecule GENerator
+
+## Installation
+
+TBD.
+
+## Usage
+
+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.
+[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).