open an interactive Maplet interface to the QuantumChemistry package
Interactive() opens an interactive Maplet interface to the QuantumChemistry package.
The molecule can be defined by searching Web databases, reading an XYZ file, or entering the molecule interactively,
The energy and properties of a molecule can be computed from any of the methods in the package including HartreeFock, DensityFunctional, ActiveSpaceCI, ActiveSpaceSCF, CoupledCluster, FullCI, Variational2RDM, and Parametric2RDM.
The keyword options of each method can be set interactively.
A computation can be performed at the input molecular geometry, or the geometry can be optimized.
Results of a computation can be analyzed for molecular and orbital densities, energies, moleular-orbital occupations, molecular-orbital energies, molecular geometries, and vibrational modes.
Help pages can be opened from within the Maplet.
Download Help Document
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