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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 | #! 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.
# DC-06
# DC-12
# ODC-06
# ODC-12
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')
set dcft_functional dc-12
energy('dcft')
clean()
set reference rhf
set dcft_functional odc-06
energy('dcft')
set dcft_functional odc-12
energy('dcft')
|