/usr/share/psi4/samples/soscf2/test.in is in psi4-data 1:1.1-5.
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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 80 81 82 | #! 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')
df_triplet_energy = -149.6286212486618865 #TEST
compare_values(df_triplet_energy, df_uhf_energy, 6, 'DF-UHF Triplet Energy') #TEST
# Non-DF case
set scf_type out_of_core
uhf_energy = energy('SCF')
triplet_energy = -149.6289923133230104 #TEST
compare_values(triplet_energy, uhf_energy, 6, 'OOC-UHF Triplet Energy') #TEST
set scf_type pk
uhf_energy = energy('SCF')
compare_values(triplet_energy, uhf_energy, 6, 'PK-UHF Triplet Energy') #TEST
# ROHF Triplet
set {
reference rohf
scf_type df
}
df_rohf_energy = energy('SCF')
df_triplet_energy = -149.60909083608837 #TEST
compare_values(df_triplet_energy, df_rohf_energy, 6, 'DF-ROHF Triplet Energy') #TEST
# Non-DF case
set scf_type out_of_core
rohf_energy = energy('SCF')
triplet_energy = -149.60946112073862 #TEST
compare_values(triplet_energy, rohf_energy, 6, 'OOC-ROHF Triplet Energy') #TEST
set scf_type pk
rohf_energy = energy('SCF') #TEST
compare_values(triplet_energy, rohf_energy, 6, 'PK-ROHF Triplet Energy') #TEST
#### 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')
df_singlet_energy = -149.5439580186044850 #TEST
compare_values(df_singlet_energy, df_rhf_energy, 6, 'DF-RHF Singlet Energy') #TEST
# Non-DF case
set scf_type out_of_core
uhf_energy = energy('SCF')
singlet_energy = -149.5442147477362198 #TEST
compare_values(singlet_energy, uhf_energy, 6, 'OOC-RHF Singlet Energy') #TEST
set scf_type pk
uhf_energy = energy('SCF')
compare_values(singlet_energy, uhf_energy, 6, 'PK-RHF Singlet Energy') #TEST
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