A LITTLE BIT OF SYMMETRY

Calculated results are shown in Table 2.4 and Figure 2.3. In Table 2.4 the calculated band gaps are a little bit smaller. This is due to the difference of calculation technique. In the data shown in Table 2.4, the degree of symmetry for the calculation was lower than the case shown in Table 2.2. In Figure 2.3 both the... 

In order to find out how large the effect is, we need to perform a calculation. We shall make it a little bit more extensive just for the fun of it. We choose as active orbitals all nine orbitals generated from the oxygen 2p orbitals with 12 active electrons. The calculations are run in 2 symmetry where the orbital labels are oj and / 2 for the CT-orbitals. The active space is then 3fli, 3/ 2, 2bi, and lfl2 orbital, which we write as (3321). We use a basis set of the Atomic Natural Orbital (ANO) type with the contraction... 

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