1molecule water {
20 1
3O
4H 1 0.99
5H 1 0.99 2 106.0
6}
7
8set {
9    basis sto-3g
10    print_basis true
11    print_mos true
12    cubeprop_tasks ['orbitals', 'density']
13    cubic_grid_spacing [0.5, 0.5, 0.5]
14    cubic_grid_overage [3, 1.5, 2.4]
15}
16
17mp2_e, scf_wfn = energy('mp2', return_wfn=True)
18cubeprop(scf_wfn)
19
20
21