Daniel Crawford


Theoretical Chemistry

Research Interests

Our research group focuses on the development of state-of-the-art quantum chemical models, particularly many-body methods such as perturbation theory and coupled cluster theory. We are among the principal developers of the PSI3 suite of quantum chemical programs. Some of our current projects include:

  • Methods for computing chiroptical properties, such as optical rotation angles and circular dichroism spectra.
  • Reduced-scaling approaches for excited states and response properties of large molecules.
  • Photochemical reactions of radical species.
  • Efficient implementations of quantum chemical models on modern high-performance computing hardware.
  1. "PCMSolver: An Application Programming Interface for the Polarizable Continuum Model," R. Di Remigio, T. D. Crawford, and L. Frediani, in Producing High Performance and Sustainable Software for Molecular Simulation, E. Lindahl, J. Phillips, and R. Walker, Eds., University of Edinburgh, Edinburgh (2016).
  2. "A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties," H.R. McAlexander and T.D. Crawford, J. Chem. Theory Comp. 12 209-222 (2016). (doi:10.1021/acs.jctc.5b00898)
  3. "Frozen-Density Embedding Potentials and Chiroptical Properties," T.D. Crawford, A. Kumar, K.P. Hannon, S. Hoefener, and L. Visscher, J. Chem. Theory Comp. 11, 5305-5315 (2015). (doi: 10.1021/acs.jctc.5b00845)
  4. "The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+," Q. Yu, J.M. Bowman, R.C. Fortenberry, J.S. Mancini, T.J. Lee, T.D. Crawford, W.F. Klemperer, and J.S. Francisco, J. Phys. Chem. A 119, 11623-11631 (2015). (doi:10.1021/acs.jpca.5b09682)
  5. "Large Solvation Effect in the Optical Rotatory Dispersion of Norbornenone," P. Lahiri, K.B. Wiberg, P.H. Vaccaro, M. Caricato, and T.D. Crawford, Angew. Chem. Int. Ed. 53, 1386-1389 (2014). (doi: 10.1002/anie.201306339)
  6. "Optical Spectra of the Silicon-Terminated Carbon Chain Radicals SiCnH (n=3,4,5)," D.L. Kokkin, N.J. Reilly, R.C. Fortenberry, T.D. Crawford, and M.C. McCarthy, J. Chem. Phys. 141, 044310 (2014). (doi:10.1063/1.4883521)
  7. "Localized Optimized Orbitals, Coupled Cluster Theory, and Chiroptical Response Properties," H.R. McAlexander, T.J. Mach, and T.D. Crawford, Phys. Chem. Chem. Phys. 14, 7830-7836 (2012). (doi:10.1039/C2CP23797K)
  8. "Coupled Cluster Calculations of Vibrational Raman Optical Activity Spectra,"T.D. Crawford and K. Ruud, ChemPhysChem 12, 3442-3448 (2011). (Named a "Very Important Paper" by the ChemPhysChem reviewers and editors). (doi:10.1002/cphc.201100547)
  9. "PSI4: An Open-Source Ab Initio Electronic Structure Program,'' J.M. Turney, A.C. Simmonett, R.M. Parrish, E.G. Hohenstein, F. 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, Wiley Interdisciplinary Reviews: Computational Molecular Science 2, 556-565 (2012). (doi:10.1002/wcms.93)
  • Fellow of the American Chemical Society, 2015
  • Jimmy Viers Teaching Award, 2012
  • Virginia Tech Alumni Award for Research Excellence, 2012
  • Dirac Medal of the World Association of Theoretical and Computational Chemists, 2010
  • John C. Schug Faculty Research Award, 2008
  • Virginia Tech Certificate of Teaching Excellence, 2007
  • E. Gary Cook Faculty Teaching Award, 2005
  • Nominee, SCHEV Rising Star Outstanding Faculty Award, 2005
  • Wiley-International Journal of Quantum Chemistry Young Investigator Award, 2004
  • Research Corporation Cottrell Scholar Award, 2003
  • NSF CAREER Award, 2002
  • Research Corporation Research Innovation Award, 2001
  • Camille and Henry Dreyfus New Faculty Award, 2000
  • B.S. Duke University, 1992
  • Ph.D. University of Georgia, 1996
  • Postdoctoral Associate, University of Texas, 1996–2000
  • Director, The Molecular Sciences Software Institute (MolSSI) at Virginia Tech, 2016–present
  • Ethyl Corporation Professor of Chemistry, 2016–present
Professor Daniel Crawford


Email: crawdad@vt.edu
Office: 421E Davidson Hall
Phone: 540-231-7760
Group Website: http://www.crawford.chem.vt.edu