Publications

   Review Articles

  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. "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, pp. 219-246, 2001.
  3. "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)

    Journal Articles

  1. "Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules," T.D. Crawford, in Recent Progress in Coupled Cluster Methods: Theory and Applications, P. Carsky, J. Pittner, and J. Paldus, eds., Springer 2010, in press.
  2. "Gas Phase Optical Rotation Calculated from Coupled Cluster Theory with Zero-Point Vibrational Corrections from Density Functional Theory," T.B. Pedersen, J. Kongsted, and T.D. Crawford, Chirality, in press.
  3. "On the Performance of a Size-Extensive Variant of Equation-of-Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules," T.D. Crawford and H. Sekino, Prog. Theor. Chem. Phys. 19, 225-239 (2009).
  4. "Optical activity in conformationally flexible molecules: A theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene," T.D. Crawford and W. D. Allen, Mol. Phys. 107, 1041-1057 (2009). (doi:10.1080/00268970902729277)
  5. "On the importance of vibrational contributions to small-angle optical rotation: fluorooxirane in gas phase and solution," T.B. Pedersen, J. Kongsted, T.D. Crawford, and K. Ruud, J. Chem. Phys. 130, 034310(7) (2009). (doi:10.1063/1.3054301, PDF Full Text*)
  6. "M2@C79N (M=Y,Tb): Isolation and Characterization of Stable Endohedral Metallofullerenes Exhibiting M-M Bonding Interactions Inside Aza[80]Fullerene Cages" T. Zuo, C.M. Beavers, M.M. Olmstead, L. Xu, W. Fu, T.D. Crawford, A.L. Balch, and H.C. Dorn, J. Am. Chem. Soc. 130, 12992-12997 (2008). (doi:10.1021/ja802417d)
  7. "Experimental bond critical point and local energy energy density properties determined for Mn-O, Fe-O, and Co-O bonded interactions for tephrotie, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic compounds: Comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides ," G.V. Gibbs, R.T. Downs, D.F. Cox, K.M. Rosso, N.L. Ross, A. Kirfel, T. Lippmann, W. Morgenroth, and T.D. Crawford, J. Phys. Chem. A 112, 8811-8823 (2008). (doi:10.1021/jp804280j)
  8. "Simple Coupled Cluster Singles and Doubles Method with Perturbative Inclusion of Triples and Explicitly Correlated Geminals: The CCSD(T)R12 Model," E.F. Valeev and T.D. Crawford, J. Chem. Phys. 128, 244113(12) (2008). (doi:10.1063/1.2939577, PDF Full Text*)
  9. "Local Correlation Domains for Coupled Cluster Theory: Optical Rotation and Magnetic-Field Perturbations," N.J. Russ and T.D. Crawford, Phys. Chem. Chem. Phys. 10, 3345-3352 (2008). (doi:10.1039/b804119a)
  10. "Room Temperature and Near-Room Temperature Molecule-Based Magnets," G.T. Yee, M.D. Harvey, and T.D. Crawford, Inorg. Chem. 47, 5649-5655 (2008). (doi:10.1021/ic702359g)
  11. "Born-Oppenheimer Symmetry Breaking in the C State of NO2: Importance of Static and Dynamic Correlation Effects," P.P. Bera, Y. Yamaguchi, H.F. Schaefer, and T.D. Crawford, J. Phys. Chem. A 112, 2669-2676 (2008). (doi:10.1021/jp077561y)
  12. "Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene," K.B. Wiberg, Y.-g. Wang, S.M. Wilson, P.H. Vaccaro, W.L. Jorgensen, T.D. Crawford, M.L. Abrams, J.R. Cheeseman, and M. Luderer, J. Phys. Chem. A 112, 2415-2422 (2008). (doi:10.1021/jp076572o)
  13. "Low-Lying Singlet Excited States of Isocyanogen," A.L. Ringer, C.D. Sherrill, R.A. King, and T.D. Crawford, Int. J. Quantum Chem. 108, 1137-1140 (2008). (doi:10.1002/qua.21586)
  14. "A Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules," T.D. Crawford and P.J. Stephens, J. Phys. Chem. A 112 1339-1345 (2008). (doi:10.1021/jp0774488)
  15. "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. A 111, 12057-12068 (2007). (Feature article) (doi:10.1021/jp075046u)
  16. "The Problematic Case of (S)-Methylthiirane: Electronic Circular Dichroism Spectra and Optical Rotatory Dispersion," T.D. Crawford, M. C. Tam, and M. L. Abrams, Mol. Phys. 105, 2607-2617 (2007). (P. Pulay special issue) (doi: 10.1080/00268970701598097)
  17. "Chiroptical Properties of (R)-3-Chloro-1-butene and (R)-2-Chlorobutane," M. C. Tam, M. L. Abrams, and T.D. Crawford, J. Phys. Chem. A 111, 11232-11241 (2007). (T.H. Dunning special issue) (doi:10.1021/jp070843d)
  18. "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). (doi:10.1002/jcc.20573)
  19. "The Lowest 2A' Excited State of the Hydroxyl-Water Complex," T.D. Crawford, M.L. Abrams, R.A. King, J.R. Lane, D.P. Schofield, and H.G. Kjaergaard, J. Chem. Phys. 125, 204302(6) (2006). (doi:10.1063/1.2388260, PDF Full Text*)
  20. "Ab Initio and Analytic Intermolecular Potentials for Ar-CH3OH," U. Tasic, Y. Alexeev, G. Vayner, T.D. Crawford, T. Windus, and W.L. Hase, Phys. Chem. Chem. Phys. 8, 4678-4684 (2006). (Cover article) (doi:10.1039/b609743j)
  21. "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). (doi:10.1021/jp061241h)
  22. "Protonated 2-Methyl-1,2-epoxypropane: A Challenging Problem for Density Functional Theory," P.R. Carlier, N. Deora, and T.D. Crawford, J. Org. Chem. 71, 1592-1597 (2006). (doi:10.1021/jo052303n)
  23. "Ab Initio Determination of Optical Rotatory Dispersion in the Conformationally Flexible Molecule (R)-Epichlorohydrin," M.C. Tam and T.D. Crawford, J. Phys. Chem. A 110, 2290-2298 (2006). (doi:10.1021/jp056093u)
  24. "Classification of Metal Oxide Bonded Interactions Based on Local Potential and Kinetic Energy Densities," G.V. Gibbs, D.F. Cox, T.D. Crawford, K.M. Rosso, N.L. Ross, and R.T. Downs, J. Chem. Phys. 124, 084704(8) (2006). (doi:10.1063/1.2161425, PDF Full Text*)
  25. "Sources of Error in Electronic Structure Calculations on Small Chemical Systems," D. Feller, K.A. Peterson, and T.D. Crawford, J. Chem. Phys. 124, 054107(17) (2006). (doi:10.1063/1.2137323, PDF Full Text*)
  26. "A Comparison of ELF and Deformation Electron Density Maps," G.V. Gibbs, D.F. Cox, N.L. Ross, T.D. Crawford, R.T. Downs, and J.B. Burt, J. Phys. Chem. A 109, 10022-10027 (2005). (doi:10.1021/jp052661u)
  27. "Application of Equation-of-Motion Coupled Cluster Methods to 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(13) (2005). (doi:10.1063/1.1927078, PDF Full Text*)
  28. "A Mapping of the Electron Localization Function for Earth Materials: A Study of Bonded Interactions and Model Lone- and Bond-Pair Domains," G.V. Gibbs, D.F. Cox, N.L. Ross, T.D. Crawford, J.B. Burt, and K.M. Rosso, Chem. Phys. Minerals 32, 208-221 (2005). (doi:10.1007/s00269-005-0463-x)
  29. "The Structures of m-Benzyne and Tetrafluoro-m-Benzyne," C.E. Smith, T.D. Crawford, and D. Cremer, J. Chem. Phys. 122, 174309(13) (2005). (doi:10.1063/1.1888570, PDF Full Text*)
  30. "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). (doi:10.1021/ja042787p, ACS Article on Request)
  31. "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(8) (2005). (doi:10.1063/1.1835953, PDF Full Text*)
  32. "Local Correlation in Coupled Cluster Calculations of Molecular Response Properties," N.J. Russ and T.D. Crawford, Chem. Phys. Lett. 400, 104-111 (2004). (doi:10.1016/j.cplett.2004.10.083)
  33. "A Family of Decamethylmetallocene Charge-Transfer Salt Magnets Using Methyl Tricyanoethylenecarboxylate (MTCE) as the Electron Acceptor," G. Wang, C. Slebodnick, R.J. Butcher, M.C. Tam, T.D. Crawford, and G.T. Yee, J. Am. Chem. Soc. 126, 16890-16895 (2004). (doi:10.1021/ja0457213)
  34. "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). (doi:10.1063/1.1772352, PDF Full Text*)
  35. "Potential Energy Surface Discontinuities in Local Correlation Methods," N. J. Russ and T.D. Crawford, J. Chem. Phys. 121, 691-696 (2004). (doi:10.1063/1.1759322, PDF Full Text*)
  36. "Real vs. Artifactual Symmetry Breaking Effects in Hartree-Fock, Density-Functional and Coupled Cluster Methods," N. J. Russ, T.D. Crawford, and G.S. Tschumper, J. Chem. Phys. 120, 7298-7306 (2004). (doi:10.1063/1.1687336, PDF Full Text*)
  37. "Orbital Instability Effects and Symmetry-Breaking in ScO2: Is a Cs Equilibrium Structure Viable?," S.-J. Kim and T.D. Crawford, J. Phys. Chem. A 108, 3097-3102 (2004). (doi:10.1021/jp036998c, ACS Article on Request)
  38. "The Aminoboranylidene-Iminoborane Isomerization," V.M. Rosas-Garcia and T.D. Crawford, J. Chem. Phys. 119, 10647-10652 (2003). (doi:10.1063/1.1620498, PDF Full Text*)
  39. "The Electron-Electron Cusp Condition and Virial Ratio as Indicators of Basis Set Quality," V.M. Rosas-Garcia and T.D. Crawford, J. Chem. Phys. 118, 2491-2497 (2003). (doi:10.1063/1.1535440, PDF Full Text*)
  40. "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). (doi:10.1016/S0009-2614(02)01639-1)
  41. "Potential Energy Curves and Spectroscopic Properties of the Ground State of ClO and for the Ground and Various Excited States of ClO-," S.-J. Kim, Y.-J. Kim, C.-H. Shin, B.-J. Mhin, and T.D. Crawford, J. Chem. Phys. 117, 9703-9709 (2002). (doi:10.1063/1.1516803, PDF Full Text*)
  42. "A Mapping of the Electron Localization Function for the Silica Polymorphs Quartz, Coesite and Stishovite: Evidence for Paired-Electron Domains," G.V. Gibbs, D.F. Cox, T.D. Crawford, and M. Boisen, Phys. Chem. Minerals, 29, 307-318 (2002). (doi:10.1007/s00269-001-0237-z)
  43. "The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated Ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation," M.L. Abrams, E.F. Valeev, C.D. Sherrill, and T.D. Crawford, J. Phys. Chem. A, 106, 2671-2675 (2002). (doi:10.1021/jp0134143)
  44. "Problematic p-benzyne: Orbital Instabilities, Biradical Character, and Broken Symmetry," T.D. Crawford, E. Kraka, J.F. Stanton, and D. Cremer, J. Chem. Phys., 114, 10638-10650 (2001). (doi:10.1063/1.1373433, PDF Full Text*)
  45. "A New Diagnostic for Open-Shell Coupled-Cluster Theory," M.L. Leininger, I.B. Nielsen, T.D. Crawford and C.L. Janssen, Chem. Phys. Lett. 328, 431-436 (2000). (doi:10.1016/S0009-2614(00)00966-0)
  46. "Some Surprising Failures of Brueckner Coupled Cluster Theory," T.D. Crawford and J.F. Stanton, J. Chem. Phys. 112, 7873-7879 (2000). (doi:10.1063/1.481424, PDF Full Text*)
  47. "Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+. System. The Proton Affinity of HSO," B.K. Decker, N.G. Adams, L.M. Babcock, T.D. Crawford, and H.F. Schaefer, J. Phys. Chem. A 104, 4636-4647 (2000). (doi:10.1021/jp000742e)
  48. "Conformations of [10]Annulene: More Bad News for Density-Functional Theory," R.A. King, T.D. Crawford, J.F. Stanton, and H.F. Schaefer J. Am. Chem. Soc. 121, 10788-10793 (1999). (doi:10.1021/ja991429x)
  49. "Rotational Spectrum and Theoretical Structure of the Carbene HC4N," M.C. McCarthy, A.J. Apponi, V.D. Gordon, C.A. Gottlieb, P. Thaddeus, T.D. Crawford and J.F. Stanton, J. Chem. Phys. 111, 6750-6754 (1999). (doi:10.1063/1.479971, PDF Full Text*)
  50. "Structure and Energetics of Isomers of the Interstellar Molecule C5H," T.D. Crawford, J.F. Stanton, J.C. Saeh, and H.F. Schaefer, J. Am. Chem. Soc., 121, 1902-1911 (1999). (doi:10.1021/ja982532+)
  51. "Definitive ab initio Structure of the X 2A' State of the H2PO Radical and Resolution of the P-O Stretching Mode Assignment," S.S. Wesolowski, E.M. Johnson, M.L. Leininger, T.D. Crawford and H.F. Schaefer, J. Chem. Phys. 109, 2694-2699 (1998). (doi:10.1063/1.476869, PDF Full Text*)
  52. "Investigation of an Asymmetric Triple-Excitation Correction for Coupled-Cluster Energies," T.D. Crawford and J.F. Stanton, Int. J. Quantum Chem. Symp. 70, 601-611 (1998). (doi:10.1002/(SICI)1097-461X(1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z) (Abstract)
  53. "Hartree-Fock Orbital Instability Envelopes in Highly Correlated Single-Reference Wavefunctions," T.D. Crawford, J.F. Stanton, W.D. Allen, and H.F. Schaefer, J. Chem. Phys. 107, 10626-10632 (1997). (doi:10.1063/1.474178, PDF Full Text*)
  54. "Spin-Restricted Brueckner Orbitals for Coupled-Cluster Wavefunctions," T.D. Crawford, T.J. Lee, N.C. Handy, and H.F. Schaefer, J. Chem. Phys. 107, 9980-9984 (1997). (doi:10.1063/1.475302, PDF Full Text*)
  55. "A New Spin-Restricted Perturbative Triple Excitation Correction for Coupled Cluster Theory," T.D. Crawford, T.J. Lee, and H.F. Schaefer, J. Chem. Phys. 107, 7943-7950 (1997). (doi:10.1063/1.475081, PDF Full Text*)
  56. "The C 2A2 Excited State of NO2: Evidence for a Cs Equilibrium Geometry and a Failure of Some Spin-Restricted Reference Wavefunctions," T.D. Crawford, J.F. Stanton, P.G. Szalay, and H.F. Schaefer, J. Chem. Phys. 107, 2525-2528 (1997). (doi:10.1063/1.474592, PDF Full Text*)
  57. "The Weakly Bound Dinitrogen Tetroxide Molecule: High Level Single-Reference Wavefunctions are Good Enough," S.S. Wesolowski, J.T. Fermann, T.D. Crawford, and H.F. Schaefer, J. Chem. Phys. 106, 7178-7184 (1997). (doi:10.1063/1.473679, PDF Full Text*)
  58. "On the Invariance of Open-Shell Perturbation Theory with Respect to Unitary Transformations of Molecular Orbitals," T.D. Crawford, H.F. Schaefer, and T.J. Lee, J. Chem. Phys. 105, 1060-1069 (1996). (doi:10.1063/1.471951, PDF Full Text*)
  59. "A Comparison of Two Approaches to Perturbational Triples Corrections to the Coupled-Cluster Singles and Doubles Method for High-Spin Open-Shell Systems," T.D. Crawford and H.F. Schaefer, J. Chem. Phys. 104, 6259-6264 (1996). (doi:10.1063/1.471287, PDF Full Text*)
  60. "Aluminum Monocarbonyl and Aluminum Isocarbonyl," S.S. Wesolowski, T.D. Crawford, J.T. Fermann,and H.F. Schaefer, J. Chem. Phys. 104, 3672-3675 (1996). (doi:10.1063/1.471536, PDF Full Text*)
  61. "A Contribution to the Understanding of the Structure of XeF6," T.D. Crawford, K.W. Springer, and H.F. Schaefer, J. Chem. Phys. 102, 3307-3311 (1995). (doi:10.1063/1.468642, PDF Full Text*)
  62. "Benchmark Studies of Electron Correlation in Six-electron Systems," J.T. Fermann, C.D. Sherrill, T.D. Crawford, and H.F. Schaefer, J. Chem. Phys. 100, 8132-8139 (1994). (doi:10.1063/1.466807, PDF Full Text*)
  63. "Rotational Constants for the C 2A2 State of NO2," T.D. Crawford and H.F. Schaefer, J. Chem. Phys. 99 7926-7928 (1993). (doi:10.1063/1.465670, PDF Full Text*)
  64. "The Balance Between Theoretical Method and Basis Set Quality: A Systematic Study of Equilibrium Geometries, Dipole Moments, Harmonic Vibrational Frequencies, and Infrared Intensities," J.R. Thomas, B.J. Deleeuw, G. Vacek, T.D. Crawford, Y. Yamaguchi, and H.F. Schaefer, J. Chem. Phys. 99, 403-416 (1993). (doi:10.1063/1.465764, PDF Full Text*)
  65. "The Hartley Basis Functions and Transform: Alternatives to Plane Waves and the Fourier Transform," T.D. Crawford and W. Yang, Chem. Phys. Lett. 192, 45-48 (1992). (doi:10.1016/0009-2614(92)85425-A)
  66. "Monofluorinated Hydrogen Sulfide (HFS): A Definitive Theoretical Prediction of the Infrared Spectrum," T.D. Crawford, N.A. Burton, and H.F. Schaefer, J. Chem. Phys. 96, 2044-2047 (1992). (doi:10.1063/1.462055, PDF Full Text*)
*Copyright American Institute of Physics in given year of publication. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
<