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. Author manuscript; available in PMC: 2018 Oct 16.
Published in final edited form as: J Phys Chem Lett. 2017 Sep 6;8(18):4479–4485. doi: 10.1021/acs.jpclett.7b01864

Table 3.

Atomic Excitation Energies (eV)a

term reference pp pp-SCF SF SF-SCF
Be
3P 2.73 2.74 2.74 2.06 2.11
1P 5.28 5.34 5.34 5.60 5.25
Mg
3P 2.71 2.58 2.59 2.07 2.14
1P 4.35 4.27 4.28 4.49 4.17
Ca
3P 1.79 1.66 1.68 1.26 1.32
O
1D 1.97 1.75 2.02 2.09 2.04
1S 4.19 2.98 3.46 4.61 4.54
S
1D 1.15 1.20 1.30 1.21 1.15
1S 2.75 1.95 2.09 3.07 3.02
MADb — 0.30 0.22 0.36 0.28
a

The cc-pVTZ basis set has been used in the calculation for Ca, while the aug-cc-pVTZ basis set has been used for other calculations. Reference values are Be: experimental values from ref 41. Mg: experimental values from ref 42. Ca: computed values from CR-EOM-CCSD(T).43 O and S: experimental values from ref 44.

b

Mean absolute deviations from reference values.