1#! /usr/bin/env python3 2# Triplet UHF ground state of carbon atom. 3 4from pyscf import gto, scf 5import numpy 6 7import h5py 8 9mol = gto.Mole() 10mol.basis = 'cc-pvtz' 11mol.atom = (('C', 0,0,0),) 12mol.spin = 2 13mol.verbose = 4 14mol.build() 15 16mf = scf.UHF(mol) 17mf.chkfile = 'scf.chk' 18mf.kernel() 19# Check if UHF solution is stable. 20mf.stability() 21