For all topics about errors and inefficiencies with the Psi4 geometry optimizers: if you can’t get a geometry to converge, if a geometry optimization takes suspiciously bad steps, or geometry-specific errors. Errors with electronic structure computations during an optimization belong elsewhere.

For all topics about Symmetry Adapted Perturbation Theory: bug reports, advice for best practices and applicability of the method, question about how the method works, and more.

Use this category to indicate desirability of features not currently in Psi4 or extensions to current features.

This category is intended to keep PSI developers up to date on current issues and advances, from major infrastructure changes to bug-fixes, to new features.

news, questions, and conversation about using Psi4 for student labs via the project

Discussion about this site, its organization, how it works, and how we can improve it.

Major news about Psi4 releases, workshops, etc.