PySCF on CoCalc

Python 3, Ubuntu Linux kernel

In [7]:

from pyscf import gto, scf
mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='ccpvdz')
mf = scf.RHF(mol)
mf.kernel()

Out[7]:

converged SCF energy = -1.06111199785749

-1.061111997857488

In [5]:

import pyscf

In [6]:

pyscf.__version__

Out[6]:

'1.6'

In [0]: