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Associate Professor, Theoretical Chemistry
E-mail: crawdad@vt.edu
Office: 1110 Hahn Hall
Phone: 540-231-7760
Lab phone: 540-231-1647
Fax: 540-231-3255
Group Web Pages
Education, Honors and Awards
B.S. 1992 Duke University
Ph.D. 1996 University of Georgia
Postdoctoral Associate 1996-2000 University of Texas
Camille and Henry Dreyfus New Faculty Award 2000
Research Corporation Research Innovation Award 2001
National Science Foundation CAREER Award 2002
Research Corporation Cottrell Scholar Award 2003
Wiley-International Journal of Quantum Chemistry Young Investigator Award 2004
Nominee, SCHEV Rising Star Outstanding Faculty Award 2005
E. Gary Cook Faculty Teaching Award 2005
Virginia Tech Certificate of Teaching Excellence 2007
Research Interests
Quantum chemistry, the application of quantum mechanics to chemical problems, has evolved into an indispensible tool of molecular science. We are interested in the development and application of state-of-the-art computational quantum chemical methods, particularly many-body methods such as perturbation theory and coupled cluster theory. Some of our current research projects include:
- Computations of optical rotation angles and simulations of circular dichroism spectra for chiral molecules.
- Local correlation and other reduced-scaling methods for excited states and response properties of large molecules.
- Electronic structure of radical species.
- The construction of diagnostics for testing the completeness/adequacy of the one-electron basis sets used in quantum calculations.
- Design of multireference methods for treating artifactual and real symmetry breaking problems.
Selected Publications
- "The Ab Initio Calculation of Molecular Chiroptical Properties," T.D. Crawford, Theor. Chem. Acc. 115, 227-245 (2006).
- "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).
- "Ab Initio Optical Rotatory Dispersion and Electronic Circular Dichroism Spectra of (S)-2-Chloropropionitrile," T.D. Kowalczyk, M.L. Abrams, and T.D. Crawford, J. Phys. Chem. A 110, 7649-7654 (2006).
- "Ab Initio Calculation of Optical Rotation in (P)-(+)-[4]Triangulane," T.D. Crawford, L.S. Owens, M.C. Tam, P.R. Schreiner, and H. Koch, J. Am. Chem. Soc. 127, 1368-1369 (2005).
- "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).
- "Local Correlation in Coupled Cluster Calculations of Molecular Response Properties," N.J. Russ and T.D. Crawford, Chem. Phys. Lett. 400, 104-111 (2004).
- "Coupled Cluster Calculations of Optical Rotatory Dispersion in (S)-Methyloxirane," M. C. Tam, N. J. Russ and T.D. Crawford, J. Chem. Phys. 121, 3550-3557 (2004).
- "The Electron-Electron Cusp Condition and the Virial Ratio as Indicators of Basis Set Quality," V.M. Rosas-Garcia and T.D. Crawford, J. Chem. Phys. 118, 2491-2497 (2003).
- "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).
- "An Introduction to Coupled Cluster Theory for Computational Chemists," T.D. Crawford and H.F. Schaefer, Rev. Comp. Chem. 14, 33-136 (2000).
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