By Gould R.F. (ed.)
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Additional info for Addition and Condensation Polymerization Processes
1 Main Group Diatomics The main group diatomics that were included within this study are O2, F2, Cl2, and Br2. 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.
17) than B3LYP. Around the minimum of the curve, the Hcore guess produces a smooth curve corresponding to a 5A2 state. This state is a combination of a B1 orbital, a B2 orbital, and two A1 orbitals, all of which are d orbitals. 1 Å the calculation optimizes to an excited 5A1 state, which results from a combination of two d orbitals localized on iron with B1 and B2 symmetry, and the 2px and 2py orbitals, with B1 and B2 symmetry 24 R. Weber et al. Fig. 18 Points calculated for FeO at the M06 level of theory, using the Hcore initial guess.
For some systems, HF erroneously converged to an excited state instead of the ground state of the molecule. Inspection of the optimized orbitals is imperative to determine that the calculation has converged to the intended state. While optimization techniques such as the Newton-Raphson method will converge to a local minimum with respect to the orbital coefﬁcients, the initial orbital guess must be correctly populated as the Newton-Raphson method ﬁnds the nearest minimum rather than the global minimum.
Addition and Condensation Polymerization Processes by Gould R.F. (ed.)