/usr/share/doc/psi4/examples/dcft3.dat is in psi4-data 1:0.3-5.
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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 | #! DC-06 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 AO Basis, using integrals stored on disk.
memory 250 mb
molecule he2 {
He
He 1 3.2
}
set globals {
r_convergence 11
e_convergence 11
ao_basis disk
algorithm twostep
basis 6-31G**
df_scf_guess false
reference uhf
}
set dcft_functional dc-06
energy('dcft')
set algorithm simultaneous
energy('dcft')
|