/usr/share/psi4/samples/cbs-delta-energy/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | #! Extrapolated energies with delta correction
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()
# Equivalence tests
mp3_energy = energy('MP3/cc-pVDZ')
mp3_energy_delta = energy('MP2/cc-pVDZ + D:MP3/cc-pVDZ')
ccsd_energy_delta = energy('MP2/cc-pVDZ + D:CCSD/cc-pVDZ')
ccsd_energy = energy('CCSD/cc-pVDZ')
ccsd_t_energy_delta = energy('CCSD/cc-pVDZ + D:CCSD(T)/cc-pVDZ')
ccsd_t_energy = energy('CCSD(T)/cc-pVDZ')
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')
# Extrapolation test
cbs1_energy = energy('MP2/cc-pV[DT]Z + D:CCSD(T)/cc-pVDZ')
# Need higher angular momentum to do more
|