VibrationalModeAnimation - Maple Help
For the best experience, we recommend viewing online help using Google Chrome or Microsoft Edge.

Online Help

Home : Support : Online Help : Toolboxes : Quantum Chemistry : VibrationalModeAnimation

QuantumChemistry

  

VibrationalModeAnimation

  

animate a vibrational mode

  

 

Calling Sequence 

Parameters

Description

Examples

Calling Sequence

VubrationalModeAnimation(molecule, emodes, vmodes, mode)

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

emodes

-

Vector; wavenumbers of the vibrational modes in reciprocal centimeters

vmodes

-

Matrix; n-th column of the Matrix is the n-th vibrational mode

n

-

integer; integer n that specifies the n-th vibrational mode to animate

Description

• 

VibrationalModeAnimate animates the n-th vibrational mode within the normal-mode approximation.

• 

Upon input VibrationalModeAnimate requires the outputs emode and vmode from VibrationalMode.

• 

The output is a Maple animation showing the vibrational motion of the molecule for its n-th normal mode.

Examples

(1)

(2)

See Also

QuantumChemistry
VibrationalModes
HartreeFock
DensityFunctional
RDMFunctional
MP2
CoupledCluster
FullCI
ActiveSpaceCI
ActiveSpaceSCF
Variational2RDM
Parametric2RDM
ContractedSchrodinger

 


Download Help Document