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).

In addition to the core libraries, PySCF supports a rich ecosystem of plugins and external modules that, for example, provide MPI versions of some routines, additional quantum chemistry methods and analysis, interface with quantum computing toolkits etc. See :ref:’.. _installing_plugin:’.

• 1. An overview of PySCF
  • 1.1. How to cite
  • 1.2. Features
  • 1.3. Designs
• 2. Version history
• 3. Installation
  • 3.1. Installation with pip
  • 3.2. Installation with conda
  • 3.3. PySCF docker image
  • 3.4. Manual installation from github repo
  • 3.5. Installation without network
  • 3.6. Using optimized BLAS
  • 3.7. Using optimized integral library
  • 3.8. Cmake config file
  • 3.9. Plugins
• 4. Code standard
  • 4.1. Name convention
  • 4.2. API convention
• 5. Benchmark
• 6. Tutorial
  • 6.1. Quick setup
  • 6.2. A simple example
  • 6.3. Initializing a molecule
  • 6.4. Initializing a crystal
  • 6.5. HF, MP2, MCSCF
  • 6.6. Restore an old calculation
  • 6.7. Access AO integrals
  • 6.8. Other features

Main modules

gto.rst ao2mo.rst df.rst symm.rst scf.rst dft.rst grad.rst hessian.rst soscf.rst tddft.rst tdscf.rst mp.rst ci.rst doci.rst cc.rst gw.rst fci.rst hci.rst mcscf.rst mrpt.rst x2c.rst pbc.rst qmmm.rst solvent.rst semiempirical.rst lo.rst tools.rst

Other modules

ccn.rst advanced.rst lib.rst prop.rst data.rst shciscf.rst sgx.rst

Interfaces

dftd3.rst geomopt.rst cornell_shci.rst dmrgscf.rst fciqmcscf.rst icmpspt.rst nao.rst

You can also download the PDF version of this manual.