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DensityPlot3D

  

create 3D plot of the one-electron density of the entire molecule or a designated molecular orbital

  

 

Calling Sequence

Parameters

Description

Examples

Calling Sequence

DensityPlot3D(molecule, data, options)

Parameters

molecule

-

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

data

-

table returned by one of the electronic structure methods including 'HartreeFock', 'DensityFunctional', 'ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI', 'MP2', 'Variational2RDM', and 'Parametric2RDM'

options

-

(optional) equation(s) of the form options = value  where options is one of orbitalindex, densitycutoff, phase, vanderwaalsradii, gridspacing, maximumpoints (or an option of the molecule such as basis or charge)

Description

• 

The DensityPlot3D procedure generates a 3D plot of a molecule's electron density.

• 

The procedure can generate the electron density of the entire molecule or a designated molecular orbital.

• 

Two arguments, molecule and data, are required where molecule defines the atom or molecule while data is the Maple table returned by one of the electronic structure methods including 'HartreeFock', 'DensityFunctional', 'ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI', 'MP2', and 'Variational2RDM'.

• 

The orbitalindex integer (optional) -- denotes the molecular orbital to plot; default is 0 which plots the molecule's density.

• 

The densitycutoff float (optional)  -- sets the cutoff for the electron density contour.  Typically, less than 0.01; default is 0.005.

• 

The phase boolean (optional)  -- displays the phase of the molecular orbital when set to true; default is true.

• 

The vanderwaalsradii float (optional)  -- is the weight (>1) for Van der Waals radii for defining the density grid; default is 1.8.

• 

The gridspacing float (optional)  -- is the spacing between grid points; default is 0.1.

• 

The maximumpoints integer (optional) -- is the maximum total number of grid points in the density plot; default is 100000.

Examples

withQuantumChemistry:

Density plot of the hydrogen fluoride HF molecule

molecule  H,0,0,0,F,0,0,0.95;

moleculeH,0,0,0,F,0,0,0.95000000

(1)

output_hf  HartreeFockmolecule, basis=dz;

table%id=18446744168777187646

(2)

DensityPlot3Dmolecule,output_hf, basis=dz;

See Also

QuantumChemistry
PlotMolecule