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