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Table 2

O2: computed g factors.

Basis Δg∥ × 104 g∥ ≡ gs Δg⊥ ≡ gl g⊥ gr × 104
set CAS1a
aVTZ −2.91 2.002028 0.002608 2.004928
aVQZ −2.92 2.002027 0.002658 2.004977
aCVTZ −2.93 2.002026 0.002632 2.004951
aCVQZ −2.92 2.002027 0.002679 2.004998
CAS2 a
aVTZ −3.00 2.002019 0.002647 2.004967 −0.22983333 −1.252
aVQZ −3.00 2.002019 0.002698 2.005017 −0.22995755 −1.252
aV5Z −3.01 2.002018 0.002731 2.005051 −0.22993157 −1.252
aCVTZ −3.02 2.002018 0.002671 2.004990 −0.22983105 −1.252
aCVQZ −3.00 2.002019 0.002718 2.005038 −0.22993677 −1.252
CAS2 (scaled operators)
aVTZ −2.08 2.002111 0.002721 2.005041
aVQZ −2.08 2.002112 0.002753 2.005073
aV5Z −2.08 2.002111 0.002778 2.005097
aCVTZ −2.08 2.002112 0.002734 2.005053
aCVQZ −2.08 2.002112 0.002765 2.005084
CCSD
aCVTZ −2.019 2.002117 0.002820 2.005139 −0.22895586 −1.247
aCVQZ −2.022 2.002117 0.002871 2.005190 −0.22869050 −1.245
aCV5Z −2.023 2.002117 0.002891 2.005210
CCSD(T)
aCVTZ −1.982 2.002121 0.002711 2.005030 −0.22811853 −1.242
aCVQZ −1.984 2.002121 0.002758 2.005077 −0.22869050 −1.245
aCV5Z −1.985 2.002121 0.002776 2.005095
Vibrational correctionsb
(a)(C)VTZ +0.00149 − +0.003748 × 10-2 − −0.0015 −

Notes. g∥ = ge + Δg∥, g⊥ = ge + Δg⊥, ge = 2.002319 the free electron g factor. All values have been computed at CCSD(T)/CBS+core+fT+fQ re (=1.206258 Å), see text.

(a)

CAS1 space: 12 electrons in 13 orbitals, CAS2 space: 12 electrons in 14 orbitals.

(b)

Obtained using a DVR scheme (see text); fc-CCSD(T)/cc-pVTZ for the potential energy curve, CCSD(T)/aug-cc-pCVTZ for the electronic g-tensor, and fc-CCSD(T)/aug-cc-pVTZ for the rotational g-tensor.

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