README.md

xtbiff

This is the official repository of the xtb-IFF program developed by the Grimme group in Bonn.

Installation

Statically linked binaries can be found at the latest release page. To extract the binaries, use the following command.

tar -xf xtbiff.tar.xz

After extracting the file, the xtbiff program is directly usable.

If it should be used with the QCG algorithm implemented in 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.

which xtbiff

Use as a Stand-Alone Program

For using the xtbiff as a stand-alone program, two LMO files have to be previously generated with the 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.

Citations

1. S. Grimme, C. Bannwarth, E. Caldeweyher, J. Pisarek, A. Hansen, J. Chem. Phys., 2017, 147, 161708. DOI: 10.1039/C9CP06869D