MOLPRO specializes in ab initio quantum chemistry methods. It is designed for research and applications in molecular modeling and computational chemistry.
Key features
- Advanced quantum chemistry methods including wave function-based and density functional theories.
- Support for large molecular systems and complex calculations.
- Efficient algorithms for energy, gradient, and Hessian calculations.
- User-friendly interface with extensive documentation.
- Parallel processing capabilities for enhanced performance.
Pros
- Highly accurate results for a variety of quantum chemistry tasks.
- Versatile with a wide range of computational methods.
- Strong community support and extensive resources.
- Regular updates and enhancements based on user feedback.
Cons
- Paid software with potentially high licensing costs.
- Steep learning curve for new users without a background in quantum chemistry.
- Limited export options for some output types.