TOPOND a program for the topological analysis of the electron density (C. Gatti)

An update version of the TOPOND program is currently available which has been fully integrated into CRYSTAL.

The TOPOND suite of programs is developed by Carlo Gatti (ISTM - CNR, Milano (Italy))

TOPOND performs a topological analysis of the electron density, according to the Quantum Theory of Atoms in Molecules (QTAIM) developed by Bader and coworkers.
QTAIM allows to get a detailed study of the electron density through different steps.

Topological analysis of the Electron Density (ED, ρ) primarily consists of:

Search of the ED Critical Points (∇ ρ = 0); Gradient (∇ ρ) and trajectories of the gradients of the ED Critical Point;
Laplacian (∇2 ρ) and its Critical Points; Atomic basins and local and integrated quantities, such as kinetic energy, virial density, Becke localization function, charge density, ...

 

Release notes

An update version of the TOPOND program is currently available.
Since CRYSTAL14, the code has been incorporated into CRYSTAL and it is accessible by specifying the keyword TOPO in the "properties" module (see the CRYSTAL17 User's Manual for details).
While retaining all the functionalities of TOPOND98, this TOPO section of CRYSTAL enables the user to perform a topological analysis of the periodic electron density directly in CRYSTAL, thereby avoiding the use of an interface between CRYSTAL and TOPOND and the creation of external files with information from CRYSTAL.
On top of this, there is no longer the need to resize the code as a function of the dimension of the investigated system since all variables are dynamically allocated as in other parts of the CRYSTAL code.

 

Documentation

The following documentation is available: