Science

Learn how Rowan runs its calculations and workflows.

This section of Rowan's documentation is focused on helping you understand the basics of quantum chemistry and how Rowan's workflows operate.

Quantum Chemistry

If you don't have a PhD in theoretical chemistry, then you probably don't know everything there is to know about DFT functionals, optimization convergence, etc.—and that's ok! We've written guides to help you learn the important parts of electronic structure theory.

Start with our overview, or jump right in to learning about methods, basis set, corrections, and more!

Workflows

Many applications of quantum chemistry require running a series of calculations at different levels of theory and scaling the final answer to compare to experiment. While expert users will typically want to perform all steps themselves, Rowan has also developed standard workflows that balance accuracy and efficiency for various tasks.

Rowan currently supports eleven workflows (docs for some in progress):

• Multistage optimization.
• Bond, angle, and dihedral scans.
• Conformational searching, refinement, and scoring.
• Tautomer enumeration, refinement, and scoring.
• Ab initio prediction of microscopic pK_a values in water.
• Rapid prediction of reduction and oxidation potentials.
• Bond-dissociation-energy prediction.
• Spin state energetics prediction.
• Calculation of Fukui indices with xTB.
• 2D and 3D descriptors calculation with xTB and Mordred.
• ADME-Tox prediction with ADMET-AI.