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USER’S MANUAL
MinOm
This option allows you to define the minimum value of solid angle (in
%) of VDP face, corresponding to valent or intermolecular contact.
The contacts with smaller solid angles are to be forgotten.
Stages of Calculation
Dialog with user in AutoCN is minimal and usually is needless at all.
When Choose Atoms option is enabled, the program proposes you
standard Choosing Atoms dialog box (see p.107) to choose the atoms,
which will be taken into account at adjacent matrix calculation. The rest of
atoms will be forgotten, that is factually they will be removed from the
crystal structure at calculation stage. When Change Radii option is
enabled, and manual mode of calculation (calculation of an individual
compound) is on, after AutoCN constructs Voronoi-Dirichlet polyhedra
and calculates their Rsd values, it will show you Atomic Radii dialog
window, which is allow you to change current Rsd values. To do this, use
standard Change Atomic Radius dialog window (see p.108).
Algorithm of AutoCN includes the following stages:
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