SAM1D — The SAM1 Hamiltonian, with d-orbitals on I and Cl, will be used.
A special version of M.J.S. Dewar’s new SAM1 (Semi-ab initio method, Version 1) method will be used for calculation. This is identical to SAM1 above, except that it contains explicit d-functions on Cl and Br. It is somewhat slower than a regular SAM1 calculation when these elements are involved. See Chapter 3, Semiempirical Methods and Parameters for a discussion of the theoretical basis of SAM1.
See Table 3.2, “Elemental Parameter Sets for all methods (except MINDO3)” for a list of elements that have parameters for SAM1D, as well as for other semiempirical methods.
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