CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab > Electron density difference selection

Electron density difference selection

Checking the Electron density difference checkbox on the Properties tab displays options for calculating an electron density difference field.

Calculation of atomic difference with respect to the sum of the densities of a subsystem requires that sets of atoms have been created in the input structure. Only sets with DensityDifference as part of the set name will be taken into account, and only if they contain atoms (it is possible for such sets to contain other objects like bonds or monitors; only atoms will be considered in electron density difference calculations). Use the Edit Sets dialog, accessed by selecting Edit | Edit Sets from the menu bar, to create the required sets in the 3D Atomistic document.

Sets of atoms should not overlap; i.e., no atom can belong to more than one 'DensityDifference' set.

When only one set with the correct name is present in the structure, Materials Studio assumes that the rest of the atoms should be treated as a second set. Thus, in the case of a molecule-surface interaction, it is sufficient to create a single set that comprises all the atoms in the molecule.

Atomic densities: When selected, indicates that only the density difference with respect to the sum of atomic densities will be calculated.

Sets of atoms: When selected, indicates that only the density difference with respect to the sum of the densities of sets of atoms will be calculated.

Both atomic densities and sets of atoms: When selected, indicates that both kinds of density difference will be calculated.

Access methods

Menu Modules | CASTEP | Calculation | Properties | Electron density difference
Toolbar | Calculation | Properties | Electron density difference
See Also:

Properties tab - CASTEP Calculation dialog
Requesting electron density difference analysis

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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