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QuantumChemistry

  

Interactive

  

open an interactive Maplet interface to the QuantumChemistry package

  

 

Calling Sequence 

Description

Examples

Calling Sequence

Interactive()

Description

• 

Interactive() opens an interactive Maplet interface to the QuantumChemistry package.

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The molecule can be defined by searching Web databases, reading an XYZ file, or entering the molecule interactively,  

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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.

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The keyword options of each method can be set interactively.

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A computation can be performed at the input molecular geometry, or the geometry can be optimized.

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Results of a computation can be analyzed for molecular and orbital densities, energies, moleular-orbital occupations, molecular-orbital energies, molecular geometries, and vibrational modes.

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Help pages can be opened from within the Maplet.

Examples

withQuantumChemistry:

Interactive;

See Also

QuantumChemistry