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.pyscf.org

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

>>> import pyscf
>>> mol = pyscf.M(atom='H 0 0 0; H 0 0 1.2', basis='cc-pvdz')
>>> mol.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)