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Kernel: Python 3 (Ubuntu Linux)

PySCF on CoCalc

Python 3, Ubuntu Linux kernel

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

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
import pyscf
pyscf.__version__
'1.6'