User Documentation - Open-Quantum-Platform/openqp GitHub Wiki
PyOQP is the primary wrapper for the Open Quantum Platform (OpenQP), developed by Prof. Jingbai Li at the Hoffmann Institute of Advanced Materials, Shenzhen, China. Leveraging the energy and gradient information from OpenQP, PyOQP enables users to perform a variety of quantum chemical calculations, including:
- Geometry Optimization: Optimize the geometry of any electronic state to find the lowest energy configuration.
- Transition State Searches: Identify the transition states of any electronic state, crucial for understanding reaction mechanisms.
- Minimum Energy Conical Intersection Searches: Locate the conical intersections, which are critical points where two electronic states intersect with minimal energy.
- Numerical Vibrational Frequency Calculations: Compute vibrational frequencies numerically to analyze the vibrational modes of molecules.
- Nonadiabatic Coupling Calculations: Compute nonadiabatic couplings between electronic states. It computes both NACME and NAC Vector. The former is utilized during NAMD simulation, while the latter produces a full 3N Vector of NAC.
For more detailed instructions, please refer to the provided keywords and examples.