/usr/share/psi4/samples/cubeprop/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 | #! RHF orbitals and density for water.
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis cc-pvqz
set df_scf_guess false
set scf_type pk
set cubeprop_tasks ['orbitals','density']
set cubeprop_orbitals [1,2,3,4,5]
set cubic_grid_overage [1.0,1.0,1.0]
scf_e, scf_wfn = energy('scf', return_wfn=True)
cubeprop(scf_wfn)
for n in ['1_1-A1','2_2-A1','3_1-B2','4_3-A1','5_1-B1']:
ref_cube = open('Psi_a_%s.cube.ref' % n,'r').read()
this_cube = open('Psi_a_%s.cube' % n,'r').read()
for s in ['Da','Db','Dt','Ds']:
ref_cube = open('%s.cube.ref' % s,'r').read()
this_cube = open('%s.cube' % s,'r').read()
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