Example Input Files - Open-Quantum-Platform/openqp GitHub Wiki
In the following sections, you will find a diverse range of examples demonstrating various quantum chemical calculations using PyOQP. Each example is set up to illustrate the application of different theoretical frameworks, providing you with practical insights into how to conduct specific types of quantum chemical calculations.
For each OpenQP input file keyword, detailed explanations are provided to help you understand the scientific principles underlying each theory, basis set, and functional. These explanations are intended to deepen your understanding of the methodologies and their practical applications.
At the end of each tutorial, you will find a corresponding log file for the input example. Each log file comes with a comprehensive explanation, guiding you through the interpretation of results and the computational process.
- Energy Calculation with DFT
- Gradient Calculation with DFT
- Energy Calculation with TDHF
- Gradient Calculation with TDHF
- Energy Calculation with TDDFT
- Gradient Calculation with TDDFT
- Energy Calculation with SF-TDDFT
- Gradient Calculation with SF-TDDFT
- Energy Calculation with MRSF-TDDFT
- Gradient Calculation with MRSF-TDDFT
- Numerical Hessian calculation with MRSF-TDDFT
- Numerical Hessian calculation with RHF/DFT
- Optimization Calculation with RHF/DFT
- Optimization Calculation with MRSF-TDDFT
- Optimization Calculation with MRSF-TDDFT Minimum Energy Path(MEP)
- Optimization Calculation with MRSF-TDDFT Minimum Energy Conical Intersection(MECI)
- Initial Guess Settings for Self-consistent Field Calculations
- NACME Calculation with MRSF-TDDFT
- Using DTCAM- Functionals
- Effective Core Potentials and Metal Complexes
- X-ray absorption spectroscopy (XAS) with MRSF-TDDFT