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Extra info for An Outline of Geophysical-Chemical Problems (1920)(en)(10s)

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2 Å (Fig. 16). The Hückel guess produces two electronic states close to equilibrium. The ground state is a 5A1 state that results from single occupation of an A1 orbital, an A2 orbital, a B1 orbital, and a B2 orbital, all of which are also iron d orbitals. The The Importance of Orbital Analysis 23 Fig. 16 Points calculated for FeO at the B3LYP level of theory, using the Hcore and Hückel initial guesses. 2 Å using the Hcore guess Fig. 17 Points calculated for FeO at the PBE0 level of theory, using the Hcore and Hückel initial guesses.

The T1/D1 diagnostic values are shown in Table 2. The halide diatomics are well-behaved systems, in that they have low multireference character and the curves that are calculated are smooth and continuous at all points considered. This is to be expected, given that they are all closed shell singlets. The multireference character of the molecule increases as the bond is stretched, yet ROHF still optimizes to a 10 Table 2 T1/D1 diagnostics for the main group molecules R. Weber et al. 3 Å, the CCSD amplitudes did not converge, which is an indication of either significant multireference character or a poor reference wavefunction single state wave function for each molecule.

These results are independent of the reference wave function, yet a good reference will speed up convergence. This is demonstrated by the PECs for O2, YO, and FeO (see Figs. 13, 14 and 15). The PECs for O2 show the same oscillating behavior between the homolytic and heterolytic dissociation states, yet the Hcore guess produces only the The Importance of Orbital Analysis 21 Fig. 12 Points calculated for FeO at the CASSCF level of theory, using a (12,8) active space heterolytic curve (see Fig. 13).

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