Update README.md

Author: RackS103

Diff for: README.md

@@ -1,13 +1,29 @@
 # Batch ORCA Script, by Rac Mukkamala
 
 ## Description
-A Bash script to submit batch jobs to the ab initio ORCA software. Automatically checks for syntax errors in input files and ORCA runtime crashes. Organizes ORCA files into individual directories. Created by Rac Mukkamala
-
-## Details
-
+A Bash script to submit batch jobs and batch OpenMPI jobs to the ab initio ORCA software. Automatically checks for syntax errors in input files, and can also identify ORCA runtime crashes. Provides a list of failed ORCA jobs at the end for easy troubleshooting. Organizes ORCA files into individual directories. Created by Rac Mukkamala
 
 ## Params
-
+The `batch_orca_params.txt` file specifies the full path to ORCA as well as the preferred ORCA input header for input file syntax checking. The format of this params file is shown below:
+```
+PATH: /bin/the/path/to/orca
+HEADER: ! B3LYP OPT def2-SVP NormalPrint Grid4 *NormalSCF PAL4
+```
+- If your ORCA is added to the `$PATH` environment variable and if you are not using OpenMPI, then for the `PATH: ` row in `batch_orca_params` you can just write `orca`. Otherwise, make sure you write out the full path to ORCA. OpenMPI will only run if you write out the full ORCA path! 
+- Enter the entire desired ORCA header into the `HEADER: ` row. If you are running a geometry optimization with DFT, B3LYP functional, and OpenMPI parallel processing, you can just copypaste the example header into the `batch_orca_params.txt` file.
+- Do not change the file name for the `batch_orca_params.txt` file! Additionally, make sure that the `batch_orca_params.txt` is at the same directory level as the bash script.
+
+## Recommended File Structure
+```
+[root directory]
+      orcabatch.sh
+      batch_orca_params.txt
+      [input file directory]
+          file1.inp
+          file2.inp
+          file3.inp
+          [...].inp
+```
 
 ## Running the script
 1. Set up the file structure outlined above