/usr/share/psi4/samples/dcft1/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 | #! DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a
#! simultaneous update of the orbitals and cumulant, using DIIS extrapolation.
#! Four-virtual integrals are handled in the MO Basis.
refnuc = 0.66147151073750 #TEST
refscf = -5.71032245823742 #TEST
refmp2 = -5.76128209224125 #TEST
# DC-06
refdcftscf = -5.62714230598082 #TEST
refdcft = -5.7753165991245554 #TEST
# DC-12
refdc12scf = -5.628625712391858 #TEST
refdc12 = -5.7749597179674996 #TEST
# ODC-06
refodc06scf = -5.627055609551022 #TEST
refodc06 = -5.775339092792390 #TEST
# ODC-12
refodc12scf = -5.628545163417216 #TEST
refodc12 = -5.7749813965267096 #TEST
molecule he2 {
He
He 1 3.2
}
set {
r_convergence 12
ao_basis none
algorithm simultaneous
basis 6-31G**
df_scf_guess false
reference uhf
}
set dcft_functional dc-06
energy('dcft')
compare_values(refnuc, he2.nuclear_repulsion_energy(), 10, "Nuclear Repulsion Energy"); #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 10, "SCF Energy"); #TEST
compare_values(refmp2, get_variable("MP2 TOTAL ENERGY"), 10, "MP2 Energy"); #TEST
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy"); #TEST
set dcft_functional dc-12
energy('dcft')
compare_values(refdc12scf, get_variable("DCFT SCF ENERGY"), 10, "DC-12 SCF Energy"); #TEST
compare_values(refdc12, get_variable("DCFT TOTAL ENERGY"), 10, "DC-12 Energy"); #TEST
clean()
set reference rhf
set dcft_functional odc-06
energy('dcft')
compare_values(refodc06scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-06 SCF Energy"); #TEST
compare_values(refodc06, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-06 Energy"); #TEST
set dcft_functional odc-12
energy('dcft')
compare_values(refodc12scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-12 SCF Energy"); #TEST
compare_values(refodc12, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-12 Energy"); #TEST
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