1#!/usr/bin/env python
2#
3# Author: Oliver J. Backhouse <olbackhouse@gmail.com>
4#         George H. Booth <george.booth@kcl.ac.uk>
5#
6
7'''
8An example of Spin-Component-Scaled-AGF2 calculation.
9'''
10
11from pyscf import gto, scf, agf2
12
13mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz')
14
15mf = scf.RHF(mol)
16mf.conv_tol = 1e-12
17mf.run()
18
19# Run an AGF2 calculation
20gf2 = agf2.AGF2(mf)
21gf2.os_factor = 1.2
22gf2.ss_factor = 1./3
23gf2.conv_tol = 1e-7
24gf2.run()
25
26# Print the first 3 ionization potentials
27gf2.ipagf2(nroots=3)
28
29# Print the first 3 electron affinities
30gf2.eaagf2(nroots=3)
31
32
33# The agf2 module can also be used in this way to perform SCS-MP2
34# (c.f. 05-agf2_moments.py), or SCS-ADC(2) (c.f. 06-adc2_solver.py).
35