Rollin King is a Professor of Physical Chemistry with 14+ years of experience blending academic research and chemistry software development. He is a computational quantum chemist and active contributor to the widely used open-source Psi4 electronic structure package, where his C++ and Python work improved internal coordinate handling, user-defined constraints, and memory efficiency for thermodynamic calculations. Based in Saint Paul, he combines deep theoretical training (PhD, University of Georgia) with long-term teaching at Bethel University and visiting appointments at ETH Zurich and Cambridge. Notably, his contributions bridge hands-on scientific computing and pedagogical practice, making advanced quantum chemistry tools more robust and accessible to researchers and students.
14 years of coding experience
1 year of employment as a software developer
Bachelor of Science (BS), Chemistry; Mathematics, Bachelor of Science (BS), Chemistry; Mathematics at Huntington College
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:
Back-end Developer
Contributions:14 reviews, 239 commits, 21 PRs in 9 years 4 months
Contributions summary:Rollin's contributions primarily focused on adding features related to the internal coordinate generation within a quantum chemistry software package. These changes involved modifying existing code and adding new functionalities by introducing features for user-defined constraints, and working to handle different types of coordinates such as Cartesian. The user improved memory efficiency and ensured the correct handling of various coordinate systems in a set of thermodynamic calculations.
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Rollin King - Professor Of Chemistry at Bethel University