Getting Started

Getting started

1) Create the initial JSON input

You have two options:

• Recommended: use the GUI utility kmo_start.
  • Run kmo_start.
  • Fill the tabs in order.
  • Save/write the generated JSON file.
• Manual: build the JSON yourself.
  • Read the sections below in this manual.
  • Create a JSON file containing the mandatory keys first.
  • Add optional keys to specify your run conditions.

2) Utilities overview

• kmo_start: input builder GUI. Use this first if you are new to KiMecO.
  • KIN section behavior: From and To lists include only wells and bimolecular species (fragments are excluded).
  • KIN section behavior: entries are shown as NAME [PES XX]; selecting From/To enforces same-PES pairs via reciprocal filtering, invalid selections are auto-cleared, and plotting blocks cross-PES pairs with an explanatory message.
• kmo input.json: main optimization run command. It reads your input JSON and launches KiMecO.
• kmoui input.json: analysis/inspection GUI for completed runs.
• kmopp input.json: postprocessing command-line utility.