└── README.md


/README.md:
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 1 | # xtbiff
 2 | 
 3 | [![Latest Version](https://img.shields.io/badge/release-v1.1-blue)](https://github.com/grimme-lab/xtbiff/releases/latest)
 4 | [![DOI](https://img.shields.io/badge/DOI-10.1063%2F1.4991798-blue)](https://doi.org/10.1063/1.4991798)
 5 | 
 6 | This is the official repository of the `xtb-IFF` program developed by the Grimme group in Bonn.
 7 | 
 8 | 
 9 | ## Installation
10 | 
11 | Statically linked binaries can be found at the [latest release page](https://github.com/grimme-lab/xtbiff/releases/latest).
12 | To extract the binaries, use the following command.
13 | 
14 | ```bash
15 | tar -xf xtbiff.tar.xz
16 | ```
17 | 
18 | After extracting the file, the `xtbiff` program is directly usable.
19 | 
20 | If it should be used with the QCG algorithm implemented in [`CREST`](https://github.com/grimme-lab/crest), make sure to source it correctly by adding it to the *PATH* variable. This was successful when the following command displays the path of `xtbiff` program. 
21 | 
22 | ```bash
23 | which xtbiff
24 | ```
25 | 
26 | ## Use as a Stand-Alone Program
27 | 
28 | For using the `xtbiff` as a stand-alone program, two LMO files have to be previously generated with the [`xtb`](https://github.com/grimme-lab/xtb) program. This can be done by providing the `--lmo` flag when executing `xtb`. A list of further options will be displayed when the program is executed, which can be done without any input.
29 | 
30 | 
31 | ## Citations
32 | 
33 | 1. S. Grimme, C. Bannwarth, E. Caldeweyher, J. Pisarek, A. Hansen, *J. Chem. Phys.*, **2017**, 147, 161708.
34 |   DOI: [10.1039/C9CP06869D](https://doi.org/10.1063/1.4991798)
35 | 


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