#! Various basis set extrapolation tests only in Cfour instead of Psi4

memory 250 mb

molecule {
0 2
Li

}

set cfour_reference rohf

e_cbs = cbs('c4-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 cfour_reference rhf
#set scf_type pk
#set mp2_type conv

e_cbs = cbs('c4-mp2',corl_basis='cc-pV[TQ]Z',corl_scheme=corl_xtpl_helgaker_2,delta_wfn='c4-ccsd',delta_basis='cc-pV[DT]Z',delta_scheme=corl_xtpl_helgaker_2)

clean()


# One final example
molecule {
He
}

e_cbs = cbs(scf_basis='aug-cc-pV[DTQ]Z',scf_scheme=scf_xtpl_helgaker_3,name='c4-ccsd',corl_basis='aug-cc-pV[DT]Z',corl_scheme=corl_xtpl_helgaker_2)


# Example with default extrapolation schemes
e_cbs = cbs('c4-mp2', corl_basis='cc-pv[dt]z', delta_wfn='mp5', delta_basis='cc-pVDZ')


