/usr/share/psi4/samples/dcft9/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 | #! UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O.
#! This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation.
#! Four-virtual integrals are handled in the AO basis, where integral transformation is avoided.
#!
#! In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals
#! are transformed into MO basis.
# UHF-ODC-12 #TEST
refscf_uhf = -76.0266030959050312 #TEST
refmp2_uhf = -76.230809106995821 #TEST
refodc12_uhf = -76.241636548124134 #TEST
# RHF-ODC-12 #TEST
refscf_rhf = -76.0266030959050596 #TEST
refmp2_rhf = -76.230809106995864 #TEST
refodc12_rhf = -76.241636548124106 #TEST
molecule h2o {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
}
set {
r_convergence 12
d_convergence 12
algorithm simultaneous
basis cc-pvdz
dcft_functional odc-12
}
set reference uhf
set ao_basis disk
energy('dcft')
compare_values(refscf_uhf, get_variable("SCF TOTAL ENERGY"), 10, "UHF Energy"); #TEST
compare_values(refmp2_uhf, get_variable("MP2 TOTAL ENERGY"), 10, "UHF-MP2 Energy"); #TEST
compare_values(refodc12_uhf, get_variable("CURRENT ENERGY"), 10, "UHF-ODC-12 Total Energy (simultaneous, ao_basis=disk)"); #TEST
clean()
set reference rhf
set ao_basis disk
energy('dcft')
compare_values(refscf_rhf, get_variable("SCF TOTAL ENERGY"), 10, "RHF Energy"); #TEST
compare_values(refmp2_rhf, get_variable("MP2 TOTAL ENERGY"), 10, "RHF-MP2 Energy"); #TEST
compare_values(refodc12_rhf, get_variable("CURRENT ENERGY"), 10, "RHF-ODC-12 Total Energy (simultaneous, ao_basis=disk)"); #TEST
clean()
set reference rhf
set ao_basis none
energy('dcft')
compare_values(refscf_rhf, get_variable("SCF TOTAL ENERGY"), 10, "RHF Energy"); #TEST
compare_values(refmp2_rhf, get_variable("MP2 TOTAL ENERGY"), 10, "RHF-MP2 Energy"); #TEST
compare_values(refodc12_rhf, get_variable("CURRENT ENERGY"), 10, "RHF-ODC-12 Total Energy (simultaneous, ao_basis=none)"); #TEST
clean()
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