Crystal to MSD

Computing atomic mean square displacements based on periodic ab-initio calculations from the Crystal09 program..

The normal mode vibrations computed by the Crystal09 program
(at the Gamma point) are used to derive atomic mean square displacments corresponding to internal modes of vibration.
The internal modes can be used to estimate hydrogen atom ADPs by submission to the SHADE3 server .

Please submit your crystal output file below, along with the corresponding cif file, and you will obtain cif input for SHADE3.

Cif file:
(must correspond to Crystal calculation)

cif block name:

Crystal09 output:






Help

The server removes the external vibrational contribution to the ADPs
by deleting all modes with frequencies below 200 cm-1. This default setting
can be overruled by specifying the cut-off frequency, or the number of
frequencies that should be removed. In order to overrrule the default, make an entry in
the cif file:

_shade3_frequency_cut xxx

If xxx > 0, then xxx is the frequency-cut in wavenumbers (cm-1).
if xxx < 0, then xxx is the number of low-frequency modes that should be deleted.

E.g. _shade3_frequency_cut 200 corresponds to the default setting, whereas
_shade3_frequency_cut -24 will remove the 24 modes with lowest frequencies.

Bug reports: madsen@chem.ku.dk