An open-source Python library for quantum chemistry computations, designed for flexibility and efficiency in developing new methods and performing complex calculations.
PySCF
- Python
- Chemistry, Materials, Mathematics, Nanotechnologies, Simulation
- Chemistry, Computational Fluid Dynamics (CFD), Design for Additive Manufacturing (DfAM), Materials, Quantum Error Correction, Simulation, Sustainability Metrics
Features:
- Hartree-Fock,Density Functional Theory (DFT),Moller-Plesset perturbation theory (MP2,MP3),Coupled Cluster (CCSD,CCSD(T)),Multi-configurational self-consistent field (MCSCF),Relativistic effects,Periodic boundary conditions (PBC),Geometry optimization,Properties calculation (dipole moments,NMR shielding),Customizable Hamiltonians
Pricing:
- Free
- Highly efficient for many quantum chemistry calculations, very flexible for method development, good Python integration for scripting and automation, supports a wide range of advanced quantum chemistry methods, active development.
- Steep learning curve for beginners in quantum chemistry or computational methods, documentation can be dense and assumes significant domain knowledge, installation of some dependencies or optimizing for performance can be complex.
Best for:
- Computational chemists and materials scientists performing advanced quantum chemistry calculations and developing new theoretical methods.