/usr/share/doc/psi4/examples/pywrap-cbs1.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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | #! Various basis set extrapolation tests
memory 250 mb
molecule {
Li
}
set globals {
reference rohf
scf_type pk
df_scf_guess false
}
e_cbs = cbs('scf',scf_basis='aug-cc-pV[DTQ]Z',scf_scheme=scf_xtpl_helgaker_3)
clean()
# Here's another example
molecule {
H
H 1 R
R = 1
}
set globals {
reference rhf
guess core
mp2_type conv
df_scf_guess true
}
e_cbs = cbs('mp2',corl_basis='cc-pV[TQ]Z',corl_scheme=corl_xtpl_helgaker_2,delta_wfn='ccsd',delta_basis='cc-pV[DT]Z',delta_scheme=corl_xtpl_helgaker_2)
clean()
# One final example
molecule {
He
}
set globals {
reference rhf
df_scf_guess false
}
e_cbs = cbs(scf_basis='aug-cc-pV[DTQ]Z',scf_scheme=scf_xtpl_helgaker_3,name='ccsd',corl_basis='aug-cc-pV[DT]Z',corl_scheme=corl_xtpl_helgaker_2)
clean()
# Example with default extrapolation schemes
e_cbs = cbs('mp2', corl_basis='cc-pv[dt]z', delta_wfn='mp5', delta_basis='cc-pVDZ')
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