Apr 12, 2023 · Python API for the extended tight binding program ¶ This is the documentation of the Python API for the extended tight binding program (xtb). The project is hosted at GitHub.

Apr 12, 2023 · Depending on what you plan to do with xtb-python there are two recommended ways to install. If you plan to use this project in your workflows, proceed with the Installation with Conda.

Apr 12, 2023 · Calculation Environment ¶ class xtb.interface.Environment [source] ¶ Wraps an API object representing a TEnvironment class in xtb. The API object is constructed automatically and …

Apr 12, 2023 · ASE calculator implementation for the xtb program. This module provides the basic single point calculator implementation to integrate the xtb API into existing ASE workflows.

Apr 12, 2023 · Geometry, frequency and non-covalent interactions parametrisation for elements up to Z=86. Requires the param_gfn0-xtb.txt parameter file in the ``XTBPATH`` environment variable to …

Apr 12, 2023 · See the # GNU Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with xtb. If not, see …

Apr 12, 2023 · All modules for which code is availablextb.interface xtb.qcschema.harness xtb.utils

Apr 12, 2023 · This module provides a way to translate QCSchema or QCElemental Atomic Input into a format understandable by the ``xtb`` API which in turn provides the calculation results in a …

Apr 12, 2023 · This module provides a way to translate QCSchema or QCElemental Atomic Input into a format understandable by the xtb API which in turn provides the calculation results in a QCSchema …

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