/usr/share/doc/psi4/examples/dcft2.dat 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 | #! DC-06 calculation for the He dimer. This performs a
#! two-step update of the orbitals and cumulant, using DIIS extrapolation.
#! Four-virtual integrals are handled in the MO Basis.
molecule he2 {
He
He 1 3.2
}
set {
r_convergence 11
e_convergence 11
ao_basis none
algorithm twostep
basis 6-31G**
df_scf_guess false
reference uhf
}
set dcft_functional dc-06
energy('dcft')
|