OpenQP Input Generator

The OpenQP Input Generator is a user-friendly web-based tool designed to create and manage input files for the Open Quantum Platform (OpenQP). It simplifies the preparation of input files for quantum chemical calculations using OpenQP's powerful features, including MRSF-TDDFT.

Usage Instructions

1. Access the Tool:
   Open the generator via this link.

2. Geometry Input:

   • Paste the molecular geometry in XYZ format, or
   • Click "Choose File" to upload an XYZ file from your local machine.

3. Select Parameters:

   • Calculation Type: Choose the desired calculation (e.g., DFT ENERGY, MRSF-TDDFT OPTIMIZATION) from the dropdown.
   • Basis Set: Click the Basis Set dropdown to select or search for available basis sets.
   • Functional: Similarly, choose the functional using the dropdown or search bar.

4. Modify Options:
   Adjust additional options like charge or multiplicity.

5. Save Files:

   • Click "Save Input & Geometry" to download the .inp and .xyz files for use with OpenQP.

Option 2: Run Jobs Locally with Docker

Run quantum chemical calculations on your local machine by pulling the Docker image.

Prerequisites:

• Install Docker on your local machine.

Steps:

1. Pull the Docker Image:

   docker pull openqp/openqp:gui

2. Run the initiator: Start the program on your web browser:

   python3 run_openqp.py

---

Links

• OpenQP Input Generator: https://open-quantum-platform.github.io/OpenQP_Input_Generator/
• OpenQP Source Code: https://github.com/Open-Quantum-Platform/openqp
• OpenQP Documentation Wiki: https://github.com/Open-Quantum-Platform/openqp/wiki

---

This tool is designed to streamline your quantum chemical calculations. For more advanced configurations and capabilities, visit the OpenQP repository.