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Merge pull request #49 from r-gab/patch-1
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Update startinggeometry.rst
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aradi authored Nov 22, 2022
2 parents 87f9b5c + 0d8f744 commit 3352bbe
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6 changes: 3 additions & 3 deletions docs/moleculardynamics/startinggeometry.rst
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Expand Up @@ -28,7 +28,7 @@ Vibrational modes
[Input: `recipes/moleculardynamics/vibrations/`]
Once at a structural minimum, the quasi-harmonic vibrational modes of the atoms
in the system can be calculated. These can then be compated with the power
in the system can be calculated. These can then be compared with the power
spectrum of the system, as determined by molecular dynamics.

The vibrational modes can be obtained from the mass-weighted Hessian matrix of
Expand All @@ -49,8 +49,8 @@ differentiate the energy as 0.0001 atomic units.
The modes are known as quasi-harmonic, since depending on the numerical step
size these derivatives will include a contribution from higher even derivatives
of the function. Hence, for accurate evaluation of harmonic frequencies, the
smallest stable choice of the step size should be used (however, a carefull
choice of this value can sometimes be used to include anharonicity in the
smallest stable choice of the step size should be used (however, a careful
choice of this value can sometimes be used to include anharmonicity in the
calculated vibrational energies, see for example `Jones and Briddon 1998
<https://doi.org/10.1016/S0080-8784(08)63058-6>`_).

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