C. David Sherrill

C. David Sherrill received his B.S. degree in chemistry from MIT in 1992 and his Ph.D. degree in computational quantum chemistry in 1996 after working as an NSF graduate Fellow at the Laboratory of Henry F. Schaefer at the University of Georgia. He received the IBM/ACS Graduate Award in theoretical chemistry in 1995. As an NSF postdoctoral Fellow, he worked in the group of Martin Head-Gordon at the University of California, Berkeley. He came to Georgia Tech in 1999 as an Assistant Professor at the School of Chemistry and Biochemistry, where he is now a Professor of chemistry and the Vasser Woolley Faculty Fellow. Since 2006, he has also held a joint appointment with the Computational Science and Engineering Division of the College of Computing. He serves as the Codirector of the Center for Computational Molecular Science and Technology. His interests include the development of new electronic structure models and their application to highly reactive species, bond-breaking reactions, excited electronic states, and fundamental forces of molecular recognition. Since 2002, much of his work has focused on benchmark-quality quantum computations of nonbonded pi-interactions. He has published over 70 peer-reviewed articles on quantum chemistry and its applications. Dr. Sherrill has received a Camille and Henry Dreyfus New Faculty Award (1999), the International Journal of Quantum Chemistry Young Investigator Award (2001), an NSF CAREER Award (2001), and the W. Howard Ector Outstanding Teacher Award (2006). Sherrill is one of the primary developers of PSI3, an open-source electronic structure theory program package, and he is also one of the authors of the Q-Chem program. He coorganized several regional and national symposia on electronic structure theory and also serves on the Editorial Board of the International Journal of Quanum Chemistry.

Biography Updated on 18 April 2008

Personal Home Page

http://www.chemistry.gatech.edu/faculty/Sherrill/

Articles in Scholarly Journals [Incomplete List]

  1. PSI3: An open-sourceAb Initio electronic structure package
    Journal of Computational Chemistry, vol. 28, no. 9, pp. 1610–1616, 2007
  2. Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane
    Journal of Physical Chemistry A, vol. 111, no. 35, pp. 8677–8688, 2007
  3. Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers
    The Journal of Chemical Physics, vol. 127, no. 16, p. 164110, 2007
  4. Models of S/  interactions in protein structures: Comparison of the H2S benzene complex with PDB data
    Protein Science, vol. 16, no. 10, pp. 2216–2223, 2007
  5. The electronic structure of oxo-Mn(salen): Single-reference and multireference approaches
    The Journal of Chemical Physics, vol. 124, no. 14, p. 144314, 2006
  6. Hybrid correlation models based on active-space partitioning: Seeking accurate O(N[sup 5]) ab initio methods for bond breaking
    The Journal of Chemical Physics, vol. 125, no. 5, p. 054109, 2006
  7. Journal of Physical Chemistry A, vol. 110, no. 37, pp. 10656–10668, 2006
  8. Journal of Physical Chemistry A, vol. 110, no. 38, pp. 11160–11173, 2006
  9. Journal of Physical Chemistry A, vol. 110, no. 37, pp. 10822–10828, 2006
  10. The Effect of Multiple Substituents on Sandwich and T-Shaped p–p Interactions
    Chemistry - A European Journal, vol. 12, no. 14, pp. 3821–3828, 2006
  11. Some Simple Results Following from Löwdin’s Partitioning Technique
    Journal of Mathematical Chemistry, vol. 42, no. 1, pp. 59–64, 2006
  12. General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water
    Chemical Physics Letters, vol. 404, no. 4-6, pp. 284–288, 2005
  13. Important configurations in configuration interaction and coupled-cluster wave functions
    Chemical Physics Letters, vol. 412, no. 1-3, pp. 121–124, 2005
  14. The Journal of Physical Chemistry A, vol. 109, no. 1, pp. 191–196, 2005
  15. The Journal of Physical Chemistry A, vol. 109, no. 46, pp. 10475–10478, 2005
  16. Organometallics, vol. 24, no. 18, pp. 4351–4361, 2005
  17. High accuracy ab initio studies of Li[sub 6][sup +], Li[sub 6][sup -], and three isomers of Li[sub 6]
    The Journal of Chemical Physics, vol. 122, no. 6, p. 064315, 2005
  18. The X [sup 1]S[sub g][sup +], B [sup 1]?[sub g], and B[sup '] [sup 1]S[sub g][sup +] states of C[sub 2]: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks
    The Journal of Chemical Physics, vol. 122, no. 12, p. 124104, 2005
  19. Hybrid correlation models based on active-space partitioning: Correcting second-order Mo?ller–Plesset perturbation theory for bond-breaking reactions
    The Journal of Chemical Physics, vol. 122, no. 23, p. 234110, 2005
  20. On the choice of reference in multi-reference electronic structure theory: minimal references for bond breaking
    Molecular Physics, vol. 103, no. 6, pp. 803–814, 2005
  21. The electron and nuclear orbitals model: current challenges and future prospects
    Molecular Physics, vol. 102, no. 1, pp. 111–123, 2004
  22. A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions
    The Journal of Chemical Physics, vol. 121, no. 8, p. 3374, 2004
  23. Full configuration interaction potential energy curves for the X?[sup 1]S[sub g][sup +], B?[sup 1]?[sub g], and B[sup ']?[sup 1]S[sub g][sup +] states of C[sub 2]: A challenge for approximate methods
    The Journal of Chemical Physics, vol. 121, no. 19, p. 9211, 2004
  24. The Journal of Physical Chemistry A, vol. 108, no. 46, pp. 10200–10207, 2004
  25. Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions
    Chemical Physics Letters, vol. 395, no. 4-6, pp. 227–232, 2004
  26. Journal of the American Chemical Society, vol. 126, no. 24, pp. 7690–7697, 2004
  27. Inorganic Chemistry, vol. 42, no. 16, pp. 4918–4929, 2003
  28. The Journal of Physical Chemistry A, vol. 107, no. 41, pp. 8377–8379, 2003
  29. The Journal of Physical Chemistry A, vol. 107, no. 29, pp. 5611–5616, 2003
  30. Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods
    The Journal of Chemical Physics, vol. 118, no. 4, p. 1610, 2003
  31. A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks
    The Journal of Chemical Physics, vol. 118, no. 4, p. 1604, 2003
  32. The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation
    The Journal of Chemical Physics, vol. 118, no. 9, p. 3921, 2003
  33. On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies
    The Journal of Chemical Physics, vol. 118, no. 19, p. 8594, 2003
  34. A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
    The Journal of Chemical Physics, vol. 118, no. 20, p. 9084, 2003
  35. The Journal of Physical Chemistry A, vol. 106, no. 11, pp. 2671–2675, 2002
  36. Estimates of the Ab Initio Limit for p-p Interactions: The Benzene Dimer
    Journal of the American Chemical Society, vol. 124, no. 36, pp. 10887–10893, 2002
  37. Optimization of MCSCF excited states using directions of negative curvature
    Chemical Physics Letters, vol. 355, no. 1-2, pp. 183–192, 2002
  38. Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices
    Journal of Computational Chemistry, vol. 22, no. 13, pp. 1574–1589, 2001
  39. The Journal of Physical Chemistry A, vol. 105, no. 42, pp. 9736–9747, 2001
  40. The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules
    The Journal of Chemical Physics, vol. 114, no. 19, p. 8257, 2001
  41. Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
    The Journal of Chemical Physics, vol. 115, no. 6, p. 2439, 2001
  42. Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
    The Journal of Chemical Physics, vol. 113, no. 9, p. 3548, 2000
  43. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
    The Journal of Chemical Physics, vol. 113, no. 16, p. 6509, 2000
  44. Is Mo?ller–Plesset perturbation theory a convergent ab initio method?
    The Journal of Chemical Physics, vol. 112, no. 21, p. 9213, 2000
  45. Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene
    The Journal of Chemical Physics, vol. 113, no. 4, p. 1447, 2000
  46. On the performance of density functional theory for symmetry-breaking problems
    Chemical Physics Letters, vol. 302, no. 5-6, pp. 425–430, 1999
  47. The Journal of Physical Chemistry A, vol. 102, no. 22, pp. 3999–4006, 1998
  48. Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion
    Collection of Czechoslovak Chemical Communications, vol. 63, no. 8, pp. 1107–1142, 1998
  49. Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis
    The Journal of Chemical Physics, vol. 108, no. 3, p. 1040, 1998
  50. Benchmark configuration interaction spectroscopic constants for X?[sup 1]S[sub g][sup +]?C[sub 2] and X?[sup 1]S[sup +]?CN[sup +]
    The Journal of Chemical Physics, vol. 108, no. 16, p. 6717, 1998
  51. Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O[sub 4][sup +]
    The Journal of Chemical Physics, vol. 109, no. 11, p. 4171, 1998
  52. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
    The Journal of Chemical Physics, vol. 109, no. 24, p. 10669, 1998
  53. Comparison between molecular geometry and harmonic vibrational frequency predictions from CISD[TQ] and CISDTQ wave functions for hydrogen sulfide
    The Journal of Chemical Physics, vol. 107, no. 24, p. 10616, 1997
  54. The X˜ 1 A 1 , a˜ 3 B 1 , a˜ 1 B˜ 1 , and B˜ 1 A 1 electronic states of SiH 2
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 97, no. 1-4, pp. 341–349, 1997
  55. Molecular geometry and vibrational frequency predictions from the CISD[TQ] wavefunction: the water molecule
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 53, no. 8, pp. 1163–1168, 1997
  56. The Journal of Physical Chemistry A, vol. 101, no. 37, pp. 6955–6963, 1997
  57. The Journal of Physical Chemistry, vol. 100, no. 15, pp. 6069–6075, 1996
  58. Journal of the American Chemical Society, vol. 118, no. 30, pp. 7158–7163, 1996
  59. Monomethyl gallium: prelude to experiment
    Journal of Molecular Structure: THEOCHEM, vol. 370, no. 1, pp. 93–95, 1996
  60. Acetylene: Synergy between theory and experiment
    The Journal of Chemical Physics, vol. 98, no. 11, p. 8384, 1993
  61. Journal of Physical Chemistry, vol. 96, no. 9, pp. 3712–3716, 1992