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