No. of

Calculation

Magnesium(Mg²⁺)

(1s²-Core)

Selenium (Se²⁻)

(1s²2s²2p⁶-Core)

No. of

functions

Band Gap

(eV)

I

2s²2p⁶3p⁰

3s²3p⁶3d¹⁰4s²4p⁶

40

6.20 (Γ-L)

II

2s²2p⁶3p⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰

50

6.21 (Γ-L)

III

2s²2p⁶3p⁰3s⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰

52

2.80 (Γ-X)

IV

2s²2p⁶3p⁰3s⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰5p⁰

58

2.49 (Γ-X)

V

2s²2p⁶3p⁰3s⁰4p⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰5p⁰

64

2.50 (Γ-X)

VI

2s²2p⁶3p⁰3s⁰4p⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰5p⁰5S⁰

66

2.38 (Γ-X)