Office: 1110 Hahn Hall South
Lab phone: 540-231-1647
Group Web Page: http://www.files.chem.vt.edu/chem-dept/crawford/index.html
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. "Ab Initio Calculation of Molecular Chiroptical Properties," T.D. Crawford, Theor. Chem. Acc. 115, 227-245 (2006). (doi:10.1007/s00214-005-0001-4)
2. "A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical," T.J. Mach, R.A. King, and T.D. Crawford, J. Phys. Chem. A 114, 8852-8857 (2010). (K. Ruedenberg special issue, doi:10.1021/jp102292x)
3. "A Benchmark Student of the Vertical Electronic Spectra of the Linear Chain Radicals C2H and C4H," R.C. Fortenberry, R.A. King, J.F. Stanton, and T.D. Crawford,J. Chem. Phys. 132, 144303 (2010). (doi:10.1063/1.3376073)
4. "The Current State of Ab Initio Calculations of Optical Rotation and Circular Dichroism Spectra," T.D. Crawford, M. C. Tam, and M. L. Abrams, J. Phys. Chem. A111, 12057-12068 (2007). (Feature article) (doi:10.1021/jp075046u)
5. "An Introduction to Coupled Cluster Theory for Computational Chemists," T.D. Crawford and H.F. Schaefer, Rev. Comp. Chem. 14, 33-136 (2000). (doi:10.1002/9780470125915.ch2)