pyscf package

Subpackages

Submodules

pyscf.post_scf module

Module contents

PySCF Python-based simulations of chemistry framework

How to use

There are two ways to access the documentation: the docstrings come with the code, and an online program reference, available from http://www.sunqm.net/pyscf/index.html

We recommend the enhanced Python interpreter IPython and the web-based Python IDE Ipython notebook to try out the package:

>>> from pyscf import gto, scf
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='cc-pvdz')
>>> mol.apply(scf.RHF).run()
converged SCF energy = -1.06111199785749
-1.06111199786
pyscf.M(**kwargs)[source]

Main driver to create Molecule object (mol) or Material crystal object (cell)