PySCF
A simulation framework for ab initio electronic structure theory. It supports Hartree-Fock, DFT, Coupled Cluster (CCSD), and CI methods, emphasizing simplicity, extensibility, and efficient handling of large systems.
Features
- Methods: HF, DFT, MP2, CCSD, CASSCF, FCI
- Basis: Gaussian basis sets, ECPs
- Periodic: PBC, k-point sampling
- Integration: NumPy, GPU via CuPy
Citation
Sun, Q. et al. PySCF: the Python-based simulations of chemistry framework. WIREs Comput. Mol. Sci. 8, e1340 (2018). DOI:10.1002/wcms.1340