Rollin King

Job Titles

  • Professor of Chemistry, Department Chair
    Chemistry , College of Arts and Sciences


King's research is in the area of computational chemistry, which is the application of quantum mechanics using the tools of modern computing to solve problems in chemistry. He is a primary developer of the PSI4 quantum chemistry package, collaborating with scientists around the world to develop open-source software. King's current research focuses on the modeling polymers for organic photovoltaic cells, determining molecular stereochemistry by computing spectroscopic properties, generating machine-readable output for processing large numbers of computations, and developing efficient algorithms for geometry optimization. Guest Professor at the prestigious ETH-Zurich in both 2008 and 2014, he is the author of over 35 peer-reviewed publications.

Started at Bethel



  • Huntington College - B.S.S. in Chemistry, Mathematics, 1995
  • University of Georgia - Ph.D. in Chemistry, 1999


Dr. King and his wife, April are both from Indiana and met each other while attending Huntington University as undergraduates. Subsequently, they pursued graduate studies at the University of Georgia. After a year and a half living in Zurich (Switzerland) and Cambridge (UK), they moved to Minnesota in 2001. April is a practicing lawyer in the area of trusts and estates. They have three teenagers - two daughters and a son.

Dr. King's scientific expertise is in the area of computational quantum chemistry, which is the application of the physical laws of quantum mechanics to chemistry. By developing mathematical algorithms and implementing them on modern computer platforms, we can provide a powerful theoretical toolkit that complements traditional experiments. Computations can assist experimental work by determining such properties as molecular structures, reaction energies, and spectroscopic properties (how molecules interact with light).

Progress in this area depends on knowledge of mathematics, physics, chemistry and computer science. Particular projects may focus on the invention of new theoretical approaches and their implementation into computer programs, or with the direct application of existing methods to study chemical problems. Dr. King has helped many past research students find attractive summer and graduate research positions, and several of these students have gone on to graduate work in theoretical chemistry.


  • Postdoctoral Research Associate 1999, ETH-Zurich (Swiss Federal Institute of Technology)
  • Postdoctoral Research Associate 2000, Cambridge University
  • Supported by the NSF's Research Site for Educators in Chemistry program (through the Univ. of Minnesota), 2005
  • Supported by the Minnesota Supercomputing Institute, 2005-present
  • Visiting Scientist 2002 and 2004, Virginia Tech University
  • Visiting Scientist 2007 and 2008, University of Georgia
  • Guest Professor 2008 and 2014, ETH-Zurich


1. "1,3,5-Trisilabenzene: Has It Been Synthesized?," R.A. King, G. Vacek, and H.F. Schaefer THEOCHEM: J. of Mol. Struct. 358, 1-14 (1995).

2. "Negative Ion Thermochemistry: The Sulfur Fluorides (SFn, n=1-7)," R.A. King, J.M. Galbraith, and H.F. Schaefer J. Phys. Chem. 100, 6061-6068 (1996).

3. "The Electron Affinities of the Silicon Fluorides SiFn, (n=1-5)," R.A. King, V.S. Mastryukov, and H.F. Schaefer J. Chem. Phys. 105, 6880-6886 (1996).

4. "Molecular Geometry and Vibrational Frequencies from the CISD[TQ] Wavefunction: The Water Molecule," R.A. King, C.D. Sherrill, and H.F. Schaefer Spectrochimica Acta Part A 53, 1163-1168 (1997).

5. "The Electron Affinities of the Perfluorocarbons C2Fn, n=1-6," R.A. King, N.D. Pettigrew, and H.F. Schaefer J. Chem. Phys. 107, 8536-8544 (1997).

6. "Experimental and Ab Initio Study of the Infrared Spectra of Ionic Species Derived from SF6 and SF4 and Trapped in Solid Neon," C.L. Lugez, M.E. Jacox, R.A. King, and H.F. Schaefer J. Chem. Phys. 108, 9639-9650 (1998).

7. "The Fragmentation Surface of Triplet Ketene," R.A. King, W.D. Allen, B. Ma and H.F. Schaefer Faraday Discussions 110, 23-50 (1998).

8. "The Structures, Electron Affinities and Energetic Stabilities of TiOn and TiOn- (n=1,3)," M.B. Walsh, R.A. King and H.F. Schaefer J. Chem. Phys. 110, 5224-5230 (1999).

9. "Formation of CF3O- in the Gas Phase," Robert A. Morris, Thomas M. Miller, John F. Paulson, A. A. Viggiano, M.T. Feldmann, R.A. King, and H.F. Schaefer J. Chem. Phys. 110, 8436-8442 (1999).

10. "The Past, Present, and Future of Quantum Chemistry," T.D. Crawford, S.S. Wesolowski, E.F. Valeev, R.A. King, M.L. Leininger, and H.F. Schaefer, in Chemistry for the 21st Century, E. Keinan and I. Schechter, eds., Wiley-VCH, Weinheim, 219-246 (2001).

11. "Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation Theory," R.A. King, T.D. Crawford, J.F. Stanton and H.F. Schaefer J. Amer. Chem. Soc. 121, 10788-10793 (1999).

12. "The Not-So-Peculiar Case of Calcium Oxide: A Weakness in Atomic Natural Orbital Basis Sets for Calcium," S.S. Wesolowski, E.F. Valeev, R.A. King, V. Baranovski and H.F. Schaefer Mol. Phys. 98, 1227-1231 (2000).

13. "On Apparent Quantized Transition-State Thresholds in the Photofragmentation of Acetaldehyde," R.A. King, W.D. Allen, and H.F. Schaefer J. Chem. Phys. 112, 5585-5592 (2000).

14. "Analyses of the ScO- and ScO2- Photoelectron Spectra," J.M. Gonzales, R.A. King and H.F. Schaefer J. Chem. Phys. 113, 567-572 (2000).

15. "Coupled-Cluster Electronic Spectra for the Ca+-acetylene pi Complex and Comparisons to its Alkaline Earth Analogs," S.S. Wesolowski, R.A. King, H.F. Schaefer and M.A. Duncan J. Chem. Phys. 113, 701-706 (2000).

16. "Kinetic Energy Functionals from the Kohn-Sham Potential," R.A. King and N.C. Handy Phys. Chem. Chem. Phys. 2, 5049-5056 (2000).

17. "The Photohydration of N-alkylpyridinium Salts, Theory and Experiment," R.A. King, H.P. Luethi, H.F. Schaefer, F. Glarner and U. Burger. Chem., Euro. J. 7, 1734-1742 (2001).

18. "Kinetic Energy Functionals for Molecular Calculations," R.A. King and N.C. Handy Mol. Phys. 99, 1005-1009 (2001).

19. "Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules," T.D. Crawford and R.A. King Chem. Phys. Lett. 366, 611-622 (2002).

20. "A Computational Study of the Structure and Synthesis of Formazans," R.A. King and B. Murrin, J. Phys. Chem. A 108, 4961-4965 (2004).

21. "Coupled cluster methods including triple excitations for excited states of radicals," C.E. Smith, R.A. King, and T.D. Crawford J. Chem. Phys. 122, 054110-1-8 (2005).

22. "Application of equation-of-motion coupled cluster methods to low-lying singlet and triplet electronic states of HBO and BOH," N.J. DeYonker, S. Li, Y. Yamaguchi, H.F. Schaefer, T.D. Crawford, R.A. King, and K.A. Peterson J. Chem. Phys. 122, 234316-1-13 (2005).

23. "PSI3: An Open-Source Ab Initio Electronic Structure Package," T.D. Crawford, C.D. Sherrill, E.F. Valeev, J.T. Fermann, R.A. King, M.L. Leininger, S.T. Brown, C.L. Janssen, E.T. Seidl, J.P. Kenny, and W.D. Allen, J. Comp. Chem. 28, 1610-1616 (2007).

24. "The lowest 2A' excited state of the water-hydroxyl complex," T.D. Crawford, M.L. Abrams, R.A. King, J.R. Land, D.P. Schofield, and H.G. Kjaergaard, J. Chem. Phys. 125, 204302-1-6 (2006).

25. "Photo-rearrangement of N-substituted pyridinium and meta-alkoxypyridinium ions," K. Grove, R.A. King and U. Burger, Journal of Molecular Structure: THEOCHEM 807, 25-32, (2007).

26. "Low-lying singlet excited states of isocyanogen," A.L. Ringer, C.D. Sherrill, R.A. King, and T.D. Crawford, International Journal of Quantum Chemistry 108, 1137-1140 (2008).

27. "On the Accuracy of Computed Excited-State Dipole Moments," R.A. King, J. Phys. Chem. A 112, 5727-5733 (2008).

28. "On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer", R. A. King, Molecular Physics 107, 789-795 (2009).

29. "Chemistry as a function of the fine-structure constant and the electron-proton mass ratio", R.A. King, A. Siddiqi, W.D. Allen and H.F. Schaefer, Phys. Rev. A, 81, 042523-1-9 (2010).

30. "A Benchmark Study of the Vertical Electronic Spectra of the Linear Chain Radicals C2H and C4H", R.C. Fortenberry, R.A. King, J.F. Stanton, T.D. Crawford, J. Chem. Phys. 132, 144303-1-10 (2010).

31. "A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical", T. Mach, R.A. King, and T.D. Crawford, J. Phys. Chem. A, 114, 8852-8857 (2010).

32. "PSI4: An open-source ab initio electronic structure program,'' J.M. Turney, A.C. Simmonett, R.M. Parrish, E.G. Hohenstein, F.A. Evangelista, J.T. Fermann, B.J. Mintz, L.A. Burns, J.J. Wilke, M.L. Abrams, N.J. Russ, M.L. Leininger, C.L. Janssen, E.T. Seidl, W.D. Allen, H.F. Schaefer, R.A. King, E.F. Valeev, C.D. Sherrill, and T.D. Crawford, WIREs: Comput. Mol. Sci., 2:556-565 (2012). DOI: 10.1002/wcms.93.

33. "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package", Molecular Physics 113, 184-215 (2015). DOI:10.1080/00268976.2014.952696.

34. "Free-radical copolymerization of acrylamides, acrylates, and a-olefins," R.K. Carlson, R.A. Lee, J.H. Assam, R.A. King, and M.L. Nagel, Molecular Physics, 113, 1809-1822 (2015). DOI: 10.1080/00268976.2015.1015641.

35. "Competition Between p-p and C-H/p Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-bis((Propyloxyphenyl)ethynyl)naphthalenes," B.E. Carson, T.M. Parker, E.G. Hohenstein, G.L. Brizius, W. Komorner, R.A. King, D.M. Collard, C.D. Sherrill, Chemistry - A European Journal, 21, 19168-19175 (2015). DOI: 10.1002/chem.201502363.

36. "The quantum chemical search for novel materials and the issue of data processing: The InfoMol project," H.P. Luthi, S. Heinen, G. Schneider, A. Gloss, M.P. Brandle, R.A. King, E. Pyzer-Knappf, F.H. Alharbi, S. Kais, Journal of Computational Science, 15, 65-73 (2016). DOI: 10.1016/j.jocs.2015.10.003.

37. "Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability," R. Parrish, L. Burns, D. Smith, A. Simmonett, A.E. DePrince, E. Hohenstein, U. Bozkaya, A. Sokolov, R. Di Remigio, R. Richard, J. Gonthier, A. James, H. McAlexander, K. Ashutosh, M. Saitow, X. Wang, B. Pritchard, P. Verma, H.F. Schaefer, K. Patkowski, R.A. King, E. Valeev, F. Evangelista, J. Turney, T.D. Crawford, C.D. Sherrill, Journal of Chemical Theory and Computation, 13, 3185-3197 (2017). DOI: 10.1021/acs.jctc.7b00174.

38. "Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development," D.G.A. Smith, L.A. Burns, D.A. Sirianni, D.R. Nascimento, A. Kumar, A.M. James, J.B. Schriber, T. Zhang, B. Zhang, A.S. Abbott, E.J. Berquist, M.H. Lechner, L.A. Cunha, A.G. Heide, J.M. Waldrop, T.Y. Takeshita, A. Alenaizan, D. Neuhauser, R.A. King, A.C. Simmonett, J.M. Turney, H.F. Schaefer, F.A. Evangelista, A.E. DePrince, T.D. Crawford, K. Patkowski, and C.D. Sherrill, Journal of Chemical Theory and Computation, 14 (7), 3504-3511 (2018). DOI: 10.1021/acs.jctc.8b00286.

39. "Psi4 1.4: Open-source software for high-throughput quantum chemistry," D.G.A. Smith, L.A. Burns, A.C. Simmonett, R.M. Parrish, M.C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A.M. James, S. Lehtola, J.P. Misiewicz, M. Scheurer, R.A. Shaw, J.B. Schriber, Y. Xie, Z.L. Glick, D.A. Sirianni, J.S. O’Brien, J.M. Waldrop, A. Kumar, E.G. Hohenstein, B.P. Pritchard, B.R. Brooks, H.F. Schaefer III, A.Y. Sokolov, K. Patkowski, A.E. DePrince III, U. Bozkaya, R.A. King, F.A. Evangelista, J.M. Turney, T.D. Crawford, and C. D. Sherrill, Journal of Chemical Physics, 152 (18). DOI: 10.1063/5.0006002

Professional Organizations, Committees, and Boards

  • American Chemical Society
  • Alpha Chi National Honor Society
  • Minnesota Academy of Sciences
  • American Scientific Affiliation
  • Minnesota Science Teachers Association

Research interests

King's research is in the area of computational quantum chemistry, which is the application of quantum mechanics using the tools of modern computing to solve problems in chemistry. He is a primary software developer of the PSI4 quantum chemistry package, collaborating with scientists around the world. King's current research focuses on modeling of polymers in organic photovoltaic cells, the chiro-optical properties of molecules in solution, the generation of machine-readable output for processing large numbers of computations, and efficient algorithms for geometry optimization. Guest Professor at the prestigious ETH-Zurich in both 2008 and 2014, he is the author of 35 peer-reviewed publications.