xtb

Description

Extended tight-binding Hamiltonian for the ground state

More information

• Homepage: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/stda

Availability

Module	NIC5	Hercules2	Dragon2	Lemaitre3	Dragon1
xtb/5.8-intel-2017b		✓
xtb/6.1b		✓
xtb/6.2.3-foss-2019b			✓		✓
xtb/6.4.1-foss-2021b			✓
xtb/6.4.1-intel-2021a		✓		✓
xtb/6.5.0-intel-2021a		✓
xtb/6.5.1-intel-2021b		✓
xtb/6.6.1-foss-2021b	✓		✓
xtb/6.6.1-foss-2022a			✓
xtb/6.6.1-foss-2022b		✓