GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments

Area of Science:

• Computational Chemistry
• Nanoscience
• Materials Science

Background:

• Local dipole moments are vital for understanding phenomena in nanoscience, including solvent effects on molecular conductance and tip-adsorbate interactions.
• Accurate calculation of these moments is essential for predicting and controlling nanoscale system behavior.

Purpose of the Study:

• Introduce GenLocDip, a novel program for calculating and visualizing local dipole moments of molecular subsystems.
• Provide a versatile tool for researchers studying local electronic properties in various chemical and physical systems.

Main Methods:

• GenLocDip utilizes the Atoms-In-Molecules (AIM) partitioning scheme and interfaces with existing AIM programs.
• It processes electronic structure outputs (cube, wavefunction files) and employs a modified Bader/Laidig approach for origin-independent local dipoles.
• The program exports critical points and local dipoles in a POVray-readable format for visualization.

Main Results:

• The program successfully calculates and visualizes local dipole moments for molecular subsystems.
• Demonstrated applicability to covalently and non-covalently bound systems, including molecular adsorbates.
• Effective for fragments of large systems where traditional methods may be computationally prohibitive.

Conclusions:

• GenLocDip offers an efficient and user-friendly method for determining local dipole moments.
• Its flexibility in handling various input formats and system types makes it valuable for nanoscience research.
• The program facilitates deeper insights into the electronic properties governing nanoscale interactions.