/usr/share/psi4/samples/dcft7/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 | #! DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals.
#! Only simultaneous algorithm is tested.
refscf = -149.65367728294785 #TEST
refmp2 = -150.17316961260252 #TEST
# ODC-06
refdcftscf = -149.074169972872937 #TEST
refdcft = -150.194310452116127 #TEST
# ODC-12 #TEST
refdcftxscf = -149.090539944500989 #TEST
refdcftx = -150.189699136183066 #TEST
molecule OO {
0 3
O
O 1 R
units bohr
R = 2.000
}
set {
r_convergence 12
d_convergence 12
ao_basis disk
algorithm simultaneous
basis cc-pcvtz
reference uhf
}
set dcft_functional odc-06
energy('dcft')
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, "ODC-06 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-06 Energy (simultaneous, ao_basis=disk)"); #TEST
set dcft_functional odc-12
energy('dcft')
compare_values(refdcftxscf, get_variable("DCFT SCF ENERGY"), 10, "ODC-12 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refdcftx, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-12 Energy (simultaneous, ao_basis=disk)"); #TEST
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