Welcome to PySCF documentation!¶
PySCF is a collection of electronic structure programs powered by Python. The package aims to provide a simple, light-weight, and efficient platform for quantum chemistry calculations and code development. The program is developed with the following principles:
- Easy to install, to use, to extend and to be embedded;
- Minimal requirements on libraries (no Boost or MPI) and computing resources (perhaps sacrificing efficiency to reduce I/O);
- 90/10 Python/C (only computational hot spots are written in C);
- 90/10 functional/OOP (unless performance critical, functions are pure).
Contents¶
- 1. An overview of PySCF
- 2. Tutorial
- 3. Installation
- 4. gto — Molecular structure and GTO basis
- 5.
lib— Helper functions, parameters, and C extensions - 6. scf — Mean-field methods
- 7. ao2mo — Integral transformations
- 8. mcscf — Multi-configurational self-consistent field
- 9. fci — Full configuration interaction
- 10. symm – Point group symmetry and spin symmetry
- 11. df — Density fitting
- 12. dft — Density functional theory
- 13. tddft — Time dependent density functional theory
- 14. cc — Coupled cluster
- 15. ci — Configuration interaction
- 16. dmrgscf
- 17. fciqmcscf
- 18. tools
- 19. grad — Analytical nuclear gradients
- 20. hessian — Analytical nuclear Hessian
- 21. pbc — Periodic boundary conditions
- 22. nao — Numerical Atomic Orbitals
- 23. lo — Orbital localization
- 24. Miscellaneous
- 25. qmmm — QM/MM interface
- 26. mrpt — Multi-reference perturbation theory
- 27. Benchmark
- 28. Code standard
- 29. Version history
You can also download the PDF version of this manual.