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.
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.βand that's ok! We've written guides to help you learn the important parts of electronic structure theory. Start with our overview, or learn more about a specific topic:
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: