molecule

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list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates

method

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(optional)  method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional',$$\begin{gathered} \'\mathrm{RDMFunctional}\'\, \'\mathrm{ActiveSpaceCI}\'\, \'\mathrm{ActiveSpaceSCF}\'\, \'\mathrm{CoupledCluster}\'\, \'\mathrm{FullCI}\'\,\'\mathrm{MP2}\'\, \'\mathrm{Variational2RDM}\'\, \\ \'\mathrm{Parametric2RDM}\'\, \'\mathrm{ContractedSchrodinger}\' \end{gathered}$$

options

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(optional) equation(s) of the form option = value where option is any valid option of the chosen method