/usr/share/psi4/samples/cbs-delta-energy/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 | #! Extrapolated energies with delta correction
nucenergy_ref = 5.1767335623 #TEST
molecule hf {
F
H 1 0.92
}
# Get a reasonable guess, to save some iterations
set {
scf_type df
mp2_type df
e_convergence 7
reference rhf
}
hf.update_geometry()
compare_values(nucenergy_ref, hf.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
# Equivalence tests
mp3_energy = energy('MP3/cc-pVDZ')
mp3_energy_delta = energy('MP2/cc-pVDZ + D:MP3/cc-pVDZ')
compare_values(mp3_energy_delta, mp3_energy, 6, 'MP3 Energy Call vs Delta Check') #TEST
ccsd_energy_delta = energy('MP2/cc-pVDZ + D:CCSD/cc-pVDZ')
ccsd_energy = energy('CCSD/cc-pVDZ')
compare_values(ccsd_energy_delta, ccsd_energy, 6, 'CCSD Energy Call vs Delta Check') #TEST
ccsd_t_energy_delta = energy('CCSD/cc-pVDZ + D:CCSD(T)/cc-pVDZ')
ccsd_t_energy = energy('CCSD(T)/cc-pVDZ')
compare_values(ccsd_t_energy_delta, ccsd_t_energy, 6, 'CCSD(T) Energy Call vs Delta Check') #TEST
ccsd_t_energy_delta = energy('CCSD/cc-pV[DT]Z + D:CCSD(T)/cc-pV[DT]Z')
ccsd_t_energy = energy('CCSD(T)/cc-pV[DT]Z')
compare_values(ccsd_t_energy_delta, ccsd_t_energy, 6, 'CCSD(T) Energy Call vs Delta Check') #TEST
# Extrapolation test
cbs1_energy = energy('MP2/cc-pV[DT]Z + D:CCSD(T)/cc-pVDZ')
compare_values(-100.383956631, cbs1_energy, 6, 'MP2/cc-pV[DT]Z + D:CCSD(T)/cc-pVDZ Energy') #TEST
# Need higher angular momentum to do more
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