/usr/share/psi4/samples/cc46/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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 | #! EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
molecule h2o2 {
0 1
O
O 1 1.39
H 1 0.94 2 102.3
H 2 0.94 1 102.3 3 -50.0
}
set {
basis cc-pVDZ
freeze_core true
roots_per_irrep [2, 2]
}
cc_energy, wfn = property('eom-cc2', properties=['oscillator_strength'],return_wfn=True)
gs_refs = {
"CC DIPOLE X": 0.0000,
"CC DIPOLE Y": 0.0000,
"CC DIPOLE Z": 2.8972,
"CC QUADRUPOLE XX": -11.6671,
"CC QUADRUPOLE XY": -1.4071,
"CC QUADRUPOLE XZ": 0.0000,
"CC QUADRUPOLE YY": -11.0457,
"CC QUADRUPOLE YZ": 0.0000,
"CC QUADRUPOLE ZZ": -9.3692
}
root_refs = {
"CC ROOT 1 DIPOLE X": 0.0000,
"CC ROOT 1 DIPOLE Y": 0.0000,
"CC ROOT 1 DIPOLE Z": -1.4128,
"CC ROOT 1 QUADRUPOLE XX": -13.9067,
"CC ROOT 1 QUADRUPOLE XY": 0.2628,
"CC ROOT 1 QUADRUPOLE XZ": 0.0000,
"CC ROOT 1 QUADRUPOLE YY": -13.2865,
"CC ROOT 1 QUADRUPOLE YZ": 0.0000,
"CC ROOT 1 QUADRUPOLE ZZ": -16.4603,
"CC ROOT 2 DIPOLE X": 0.0000,
"CC ROOT 2 DIPOLE Y": 0.0000,
"CC ROOT 2 DIPOLE Z": 1.7559,
"CC ROOT 2 QUADRUPOLE XX": -12.1976,
"CC ROOT 2 QUADRUPOLE XY": -0.9808,
"CC ROOT 2 QUADRUPOLE XZ": 0.0000,
"CC ROOT 2 QUADRUPOLE YY": -13.9980,
"CC ROOT 2 QUADRUPOLE YZ": 0.0000,
"CC ROOT 2 QUADRUPOLE ZZ": -9.7604,
"CC ROOT 3 DIPOLE X": 0.0000,
"CC ROOT 3 DIPOLE Y": 0.0000,
"CC ROOT 3 DIPOLE Z": 1.9830,
"CC ROOT 3 QUADRUPOLE XX": -11.5842,
"CC ROOT 3 QUADRUPOLE XY": -0.4562,
"CC ROOT 3 QUADRUPOLE XZ": 0.0000,
"CC ROOT 3 QUADRUPOLE YY": -13.9751,
"CC ROOT 3 QUADRUPOLE YZ": 0.0000,
"CC ROOT 3 QUADRUPOLE ZZ": -10.6229,
"CC ROOT 4 DIPOLE X": 0.0000,
"CC ROOT 4 DIPOLE Y": 0.0000,
"CC ROOT 4 DIPOLE Z": -1.3387,
"CC ROOT 4 QUADRUPOLE XX": -14.2850,
"CC ROOT 4 QUADRUPOLE XY": -0.0453,
"CC ROOT 4 QUADRUPOLE XZ": 0.0000,
"CC ROOT 4 QUADRUPOLE YY": -13.5795,
"CC ROOT 4 QUADRUPOLE YZ": 0.0000,
"CC ROOT 4 QUADRUPOLE ZZ": -15.3582
}
# check ground state
for tag,refval in gs_refs.items():
# check eom roots
for tag,refval in root_refs.items():
# Checking that the wfn.Da/Db have been set by ccdensity
oeprop(wfn,"DIPOLE", "QUADRUPOLE", title="CCDENSITY-SET-WFN-TEST CC")
for tag,refval in gs_refs.items():
oeprop_val = psi4.get_variable("CCDENSITY-SET-WFN-TEST {}".format(tag))
|