QuantumChemistry
VibrationalModeAnimation
animate a vibrational mode
Calling Sequence
Parameters
Description
Examples
VubrationalModeAnimation(molecule, emodes, vmodes, mode)
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
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.
with⁡QuantumChemistry:
molecule ≔ H, 0, 0, 0, F, 0, 0, 0.95 ;
molecule≔H,0,0,0,F,0,0,0.95000000
emodes,vmodes ≔ VibrationalModesmolecule,'HartreeFock';
emodes,vmodes≔4530.32734322,1.19440789⁢10−7−1.42987018⁢10−7−0.97448392−1.98668842⁢10−8−2.14364226⁢10−80.22445734
VibrationalModeAnimationmolecule,emodes,vmodes,1;
See Also
QuantumChemistry VibrationalModes HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM Parametric2RDM ContractedSchrodinger
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