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Subsections
Hamiltonian
The user is able to choose from five different semi-empirical Hamiltonians for the majority of functions. Each of these Hamiltonians have different strengths and weaknesses depending upon the elements within the structure and the ultimate goals of the simulation. Of crucial importance is the fact that not all elements are supported fully within every Hamiltonian, so the user should consider the elemental complement of his or her input file and compare these requirements to the supported lists below.
AM1 (-am1)
AM1 Hamiltonian to be used[].
PM3 (-pm3)
PM3 Hamiltonian to be used[].
MNDO (-mndo)
MNDO Hamiltonian to be used[].
MNDO/d (-mndod)
MNDO/d Hamiltonian to be used.
PDDG-PM3 (-pddg-pm3)
The PDDG-PM3 Hamiltonian to be used[].
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