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Supplying Basis Set as Method String Breaks FNOCC #1604

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JonathonMisiewicz opened this issue Apr 19, 2019 · 0 comments

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commented Apr 19, 2019

Carrying forward from the forums.

The following input file leads to a PSIO error:

molecule {
O
H 1 r
H 1 r 2 a

r=0.958
a=104.5

symmetry c1
}

set scf_type df
set cc_type df
set df_ints_io save
eng, wfn = psi4.energy('hf/cc-pvdz', return_wfn=True)
cc_eng = psi4.energy('ccsd/cc-pvdz', ref_wfn=wfn)

The following workaround input file runs fine:

molecule {
O
H 1
H 1 r 2 a
r=0.958
a=104.5
symmetry c1
}

set basis cc-pvdz
set scf_type df
set cc_type df
set df_ints_io save
eng, wfn = psi4.energy(‘hf’, return_wfn=True)
cc_eng = psi4.energy(‘ccsd’, ref_wfn=wfn)

Still, it would be good to figure out what is differing between these two cases.

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