/usr/share/psi4/samples/soscf2/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 | #! Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
#### UHF Triplet Oxygen energy, triplet
molecule mol {
0 3
O
O 1 1.2
}
# DF case
set {
basis cc-pVDZ
guess sad
soscf true
scf_type df
reference uhf
}
df_uhf_energy = energy('SCF')
# Non-DF case
set scf_type out_of_core
uhf_energy = energy('SCF')
set scf_type pk
uhf_energy = energy('SCF')
# ROHF Triplet
set {
reference rohf
scf_type df
}
df_rohf_energy = energy('SCF')
# Non-DF case
set scf_type out_of_core
rohf_energy = energy('SCF')
set scf_type pk
#### RHF Singlet Oxygen energy, singlet
molecule mol {
0 1
O
O 1 1.2
}
# DF case
set {
scf_type df
reference rhf
}
df_rhf_energy = energy('SCF')
# Non-DF case
set scf_type out_of_core
uhf_energy = energy('SCF')
set scf_type pk
uhf_energy = energy('SCF')
|