TDOS and PDOS figures with atomistica.online

Analysis of partial density of states (PDOS) is very useful when determining the overal contribution of molecular fragments to total density of states (TDOS).

This figure can be obtained using the Multiwfn program made by Prof. Tian Lu, using suitable output files with required information(for example .fch or .gbw files) obtained via ORCA, Gaussian or other modeling packages.

With this new tool of atomistica.online, it is possible to easily define molecular fragments and get the very popular TDOS figure with a single mouse click.

Additionally, using the molecular fragment helper can be helpful if your molecular system contains more than one molecule. After uploading your output file made by ORCA or Gaussian to the Molecular fragment helper panel, the program will determine the number of fragments and indicate which atoms belong to which molecule. This will help you to properly define fragments in case of multiple molecules within your molecular system.

Be sure to visit https://atomistica.online for other great tools to automatize and speed up your molecular modeling tasks.

Publication about atomistica.online: https://doi.org/10.1080/08927022.2022...