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Author: Harald Schilly
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PySCF on CoCalc

Python 3, Ubuntu Linux kernel

https://sunqm.github.io/pyscf/

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()
converged SCF energy = -1.06111199785749
-1.061111997857488
In [5]:
import pyscf
In [6]:
pyscf.__version__
'1.6'
In [ ]: