Gaussian interface

Projects to interface xtb with with Gaussian.


A perl wrapper script to make the xtb binary usable with the external command. The source code is hosted on GitHub: aspuru-guzik-group/xtb-gaussian.

Requires an existing xtb installation, the xtb binary has to be available in the PATH. The script xtb-gaussian has to be available in the PATH as well and is used to invoke xtb from Gaussian using the external command:

# external="xtb-gaussian -P 12 --etemp 300.0"

Command line arguments provided to the xtb-gaussian wrapper will be passed through to the xtb program.


A shell script wrapper for xtb with additional tools written in Fortran. The project homepage can be here.