https://github.com/grimme-lab/ptb
Density matrix (P) tight-binding (TB)
https://github.com/grimme-lab/ptb
computational-chemistry quantum-chemistry tight-binding
Last synced: 2 months ago
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Density matrix (P) tight-binding (TB)
- Host: GitHub
- URL: https://github.com/grimme-lab/ptb
- Owner: grimme-lab
- Created: 2022-01-28T12:33:07.000Z (over 3 years ago)
- Default Branch: main
- Last Pushed: 2025-02-10T11:55:49.000Z (4 months ago)
- Last Synced: 2025-02-10T12:37:26.569Z (4 months ago)
- Topics: computational-chemistry, quantum-chemistry, tight-binding
- Language: Fortran
- Homepage: https://doi.org/10.1063/5.0137838
- Size: 1.28 MB
- Stars: 7
- Watchers: 4
- Forks: 4
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
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README
# 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 `$HOME` directory (e.g., `~/.atompara`).
An individual location can be defined via the `-par ` command.
The `.basis_vDZP` file contains the vDZP basis set in the correct format. Its file location can be defined via the `-bas` flag, otherwise it is assumed to be in
`$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`.