VibrationalModeAnimation - Maple Help
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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

withQuantumChemistry:

molecule   H, 0, 0, 0, F, 0, 0, 0.95 ;

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

(1)

emodes,vmodes  VibrationalModesmolecule,'HartreeFock';

emodes,vmodes4530.32734322,1.1944078910−7−1.4298701810−7−0.97448392−1.9866884210−8−2.1436422610−80.22445734

(2)

VibrationalModeAnimationmolecule,emodes,vmodes,1;

See Also

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