PTB

A density matrix (P) tight-binding (TB) method based on a polarized valence double-zeta basis set. It is available for all elements and structures until Z = 86.

In this development version, before execution, two files have to be given: The .atompara file containing all empirical parameters. If no specific location is given via a -par flag, it is assumed to be located in the $HOME directory (e.g., ~/.atompara). An individual location can be defined via the -par <path of .atompara> command. The .basis_vDZP file contains the vDZP basis set in the correct format. Its file location can be defined via the -bas flag, otherwise it is assumed to be in $HOME (e.g., ~/.basis_vDZP).

Molecular (total) charge can be incorporated via the presence of a .CHRG file. A similar procedure follows with the number of unpaired electrons (.UHF), eventhough PTB is mainly developed for closed-shell systems.

Building

You can use a statically-linked release binary (recommended), but you can also build it with the source code.

git clone https://github.com/grimme-lab/ptb.git
cd source

You can the build the project via make.