We introduce a projected density of states (PDOS) program. This user-friendly Python program was written using the Tkinter module. It reads output files from Chargemol and is able to plot the energy distribution of spdfg populations and bond orders on the same scale. This quantitatively shows the bonding, nonbonding, and antibonding contributions of different orbitals/energy bands. The graphical user interface (GUI) prompts the user with options to select a folder to read, a peak broadening parameter (s) value, choice of energy units, energy range for the curves, and the atom or range of atoms to build a curve for. The user is then able to select what to represent on the curve (occupied spdfg population, bond order, sum of bond orders, or empty density of states). A comma-separated values (.csv) file is created. The program has a graphing capability where the user can select curve colors, axes labels, legends, title, and whether to plot any curves on a secondary y-axis. The graph can then be zoomed-in, moved, and saved.

Projected density of states GUI program

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.