1#!/usr/bin/env python 2# 3# Author: Qiming Sun <osirpt.sun@gmail.com> 4# 5 6from pyscf import gto 7from pyscf import scf, dft 8 9''' 10As a Python script, you can use any Python trick to create your calculation. 11In this example, we read the molecule geometry from another file. 12''' 13 14mol = gto.Mole() 15mol.verbose = 5 16mol.atom = open('glycine.xyz').read() 17mol.basis = '6-31g*' 18mol.build() 19 20mf = scf.RHF(mol) 21mf.kernel() 22 23mf = dft.RKS(mol) 24mf.kernel() 25