Topology of molecular electron density and electrostatic potential with DAMQT

Published: 01-02-2017| Version 1 | DOI: 10.17632/2rxvgbsnhx.1
Contributors:
Rafael Lopez,
Jaime Fernández Rico,
Guillermo Ramírez,
Ignacio Ema,
David Zorrilla,
Anmol Kumar,
Sachin D. Yeole,
Shridhar R. Gadre

Description

A new version of the DAMQT package incorporating topological analysis of the molecular electron density and electrostatic potential is reported. Evaluation of electron density, electrostatic potential and their first and second derivatives within DAM partition-expansion is discussed, and the pertaining equations are reported. An efficient algorithm for the search of critical points, gradient paths, atomic basins and Hessian analysis is implemented using these equations. 3D viewer built in DAMQT incorporates new facilities for visualization of these properties, as well as for distance and angle measurements. Full control of projection mode is also added to the viewer in DAMQT. Some examples are provided showing the excellent performance for large molecular systems.

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