No abstract

No abstract

A hands-on workbook for density-functional theory (DFT) has been developed that can be used to provide practical teaching for students at the Masters or advanced undergraduate level that is free, can be used on a student’s own personal computer, and complements formal course work. The workbook is also very much intended to encourage students to explore program options, discover theory limitations, puzzle out what to do when the program does not work as expected, and to help students transition to thinking and using quantum chemistry programs as a researcher might do. After describing the structure of the workbook, we describe how the workbook has been used thus far as a teaching tool and as a useful step towards research-level problems.

No abstract