xTB, PySCF, and TeraChem

Rowan supports semi-empirical, Hartree-Fock, and density-functional theory methods through the xTB, PySCF, and TeraChem engines, making it easy to quickly move along the speed–accuracy frontier of molecular simulation.

Rowan also supports AIMNet2, a generally applicable, accurate, and fast machine–learned interatomic potential.

Speed–accuracy tradeoffs in computational chemistry. Data from Dakota Folmsbee and Geoff Hutchinson; graph created by Corin Wagen.Speed–accuracy tradeoffs in computational chemistry. Data from Dakota Folmsbee and Geoff Hutchinson; graph created by Corin Wagen.

Methods

xTB

Extended tight binding, or xTB, gives Rowan users access to fast semiempirical calculations. We currently support the following xTB methods:

Hartree-Fock

Rowan supports Hartree–Fock calculations.

DFT

Rowan supports DFT calculations through PySCF and TeraChem. With these engines, Rowan users have access to the full suite DFT functionals, including the following:

Features

Rowan supports the following features for DFT and HF calculations.

Full Suite of Basis Sets

D3-BJ and Implicit Solvent

Further Reading

To read more about these features, see: