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