Toggle navigation sidebar
Toggle in-page Table of Contents
tblite
Installation
Tutorials
Single point calculations
Parameter optimization
Integrations
Usage in xtb
Usage in DFTB+
Usage in QCxMS
Usage in ASE
Specification
Built-in methods
Hamiltonian Specification
Repulsive contributions
Electrostatic interactions
London dispersion interactions
Parameter file
API
Fortran API
Full reference
C API
Python API
repository
suggest edit
Available integrations
Available integrations
#
The following packages are currently using or in the process of integrating
tblite
:
Usage in xtb
Literature
Usage in DFTB+
Installing DFTB+ and the
tblite
library
Input structure
Literature
Usage in QCxMS
Literature
Usage in ASE
ASE calculator