Interactive - Maple Help

QuantumChemistry

 Interactive
 open an interactive Maplet interface to the QuantumChemistry package

 Calling Sequence Interactive()

Description

 • 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.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$
 > $\mathrm{Interactive}\left(\right);$
 >