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 eight workflows:

• Bond, angle, and dihedral scans.
• Ab initio prediction of microscopic pK_a values in water.
• Conformational searching, refinement, and scoring.
• Tautomer enumeration, refinement, and scoring.
• Rapid prediction of reduction and oxidation potentials.
• Calculation of Fukui indices with xTB.
• Spin state energetics prediction.
• Multistage optimizations.

To read more about these workflows, check out the subsections to the left!