- About
- Selected Publications
Vice President, Research and Development, Gaussian, Inc.
Ph.D., University of Florida
Post-Doctoral Member of Technical Staff, AT&T Bell Laboratories
Contributions to Gaussian:
- Efficient algorithms for Post-SCF methods
- Post-SCF derivatives including gradients for MP4SDQ, QCISD, and CCSD and 2nd derivatives for CIS and MP2.
- 2-electron Integral methods
- Coulomb Engine for pure Density Functional methods
- Pruned Grids for Density Functional Theory
Research Interests
- Post-SCF Methods
- Efficient Integral Evaluation
- Ground and Excited State Properties
- Calibration and Development of Density Functional Theory
- Caricato, M., Trucks, G. W., and Frisch, M. J., “Projected couples cluster amplitudes from a different basis set as initial guess”, J. Chem. Theory Comput. 7 (2011) 909-914.
- Caricato, M., Trucks, G. W., Frisch, M. J., and Wiberg, K. B., “Oscillator strength: How does TDDFT compare to EOM-CCSD?”, J. Chem. Theory Comput. 7 456-466 (2011).
- Caricato, M., Vreven, T., Trucks, G. W., and Frisch, M. J., “Oscillator strengths in ONIOM excited state calculations”, J. Chem. Theory Comput. 7 (2011) 180-187.
- Caricato, M., Vreven, T., Trucks, G. W., and Frisch, M. J., “Link atom bond length effect in ONIOM excited state calculations”, J. Chem. Phys. 133 (2010) 154104: 1-10.
- Caricato, M., Trucks, G. W., and Frisch, M. J., “A comparison of three variants of the generalized Davidson algorithm for the partial diagonalization of large non-Hermitian matrices”, J. Chem. Theory Comput. 6 (2010) 1966-1970.
- Caricato, M., Scalmani, G., Trucks, G. W., and Frisch, M. J., “Coupled cluster calculations in solution with the Polarizable continuum model of solvation”, J. Phys. Chem. Lett. 1 (2010) 2369-2373.
- Caricato, M., Mennucci, B., Scalmani, G., Trucks, G. W., and Frisch, M. J., “Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. ” J. Chem. Phys. 132 (2010) 084102.
- Caricato, M., Trucks, G. W., Frisch, M. J., and Wiberg, K. B., “Electronic transition energies: A study of the performance of a large range of single reference density functional and wave function methods on valence and Rydberg states compared to experiment”, J. Chem. Theory Comput. 6 (2010) 370-383.
- Caricato, M., Trucks, G. W., and Frisch, M. J., “On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches”, J. Chem. Phys. 131 (2009) 174104.
- Caricato, M., Vreven, T., Trucks, G. W., Frisch, M. J., and Wiberg, K. B., “Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock”, J. Chem. Phys. 131 (2009) 134105.
- Wiberg, K. B., Wang, Y., Sklenak, S., Deutsch, C., and Trucks, G. W., “Permanganate Oxidation of Alkenes. Substituent and Solvent Effects. Difficulties with MP2 Calculations,” J. Am. Chem. Soc. 125 (2006) 11537-44.
- Wiberg, K. B., Wang, Y., Vaccaro, P. H., J. R. Cheeseman, J. R., Trucks, G. W., and Frisch, M. J., “Optical Activity of 1-Butene, Butane and Related Hydrocarbons,” J. Phys. Chem. A 108 (2004) 32-38.
- Cammi, R., B. Mennucci, C. Pomelli, C. Cappelli, S. Corni, L Frediani, G. W. Trucks, and M. J. Frisch, “MP2 Second Derivatives for the Polarizable Continuum Model: Theoretical Bases and Application to Solvent Effects in Electrophilic Bromination of Ethylene,” Theor. Chem. Acc. 111 (2003) 66-77.
- Wiberg, K. B., A. E. de Oliveira, and G. W. Trucks, “Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets,” J. Phys. Chem. A 106 (2002) 4192-4199.
- Salter, E. A., G. W. Trucks, and D. S. Cyphert, “Two Charged Particles in One-dimensional Well,” Am. J. Phys. 69 (2001) 120-124.
- Bent, G. D., E. Zerrad, G. W. Trucks, K. B. Wiberg, and L. Taing, “Vibrational Analysis of the Ground States of Trifluoroacetyl Fluoride and Trifluoroacetyl Chloride,” J. Phys. Chem. A 104 (2000) 370-379.
- M. J. Frisch, G. W. Trucks, and J. R. Cheeseman, “Systematic Model Chemistries Based on Density Functional Theory: Comparison with Traditional Models and with Experiment”, in Recent Developments and Applications of Modern Density Functional Theory, Vol. 4; J. M. Seminario, ed. (Elsevier Science, 1996) 679-707.
- Cheeseman, J. R., G. W. Trucks, T. A. Keith, and M. J. Frisch. “A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors,” J. Chem. Phys. 104 (1996) 5497-5509.
- Turner, D. P., G. W. Trucks, and M. J. Frisch, “Ab Initio Quantum Chemistry on a Workstation Cluster,” in Parallel Computing in Computational Chemistry, ACS Symposium, Vol. 592; T. G. Mattson, ed., (American Chemical Society, Washington, D.C. 1995) 62-74.
- Raghavachari, K., G. S. Higashi, Y. J. Chabal, and G. W. Trucks, “First-Principles Study of the Etching Reactions of HF and H2O with Si/SiO2 Surfaces,” in Surface Chemical Cleaning and Passivation for Semiconductor Processing, Materials Research Society Symposium, Vol. 315; G. S. Higashi, E. A.Irene and T. Ohmi, eds. (Materials Research Society, 1993) 437-446.
- Head-Gordon, M., G. W. Trucks, and M. J. Frisch, “A Fifth-Order Method for Two-Electron Integral Derivative Transformation,” Chem. Phys. Lett. 196 (1992) 624-629.
- Al-Laham, M. A., G. W. Trucks, and K. Raghavachari, “Theoretical Study of Small Aluminun Phosphide and Magnesium Sulfide Clusters,” J. Chem. Phys. 96 (1992) 1137.
- Kobayashi, R., N. C. Handy, R. D. Amos, G. W. Trucks, and M. J. Frisch, “Gradient Theory Applied to the Brueckner Doubles Method,” J. Chem. Phys. 95 (1991) 6723-6733.
- Curtiss, L. A., K. Raghavachari, G. W. Trucks, and J. A. Pople, “Gaussian-2 Theory for Molecular Energies of First- and Second-row Compounds,” J. Chem. Phys. 94 (1991) 7221-7230.
- Replogle E., G. W. Trucks, and S. W. Staley, “Electron Correlation Effects on the Calculated Dipole Moments of Fulvene and Cyclopentadiene,” J. Phys. Chem. 95 (1991) 6908-6912.
- Andrews, M. P, A. W. Cordes, D. C. Douglass, R. M. Fleming, S. H. Glarum, R. C. Haddon, P. Marsh, R. T. Oakley, T. T. M. Palstra, L. F. Schneemeyer, G. W. Trucks, R. Tycko, J. V. Waszczak, K. M. Young, and N. M. Zimmerman, “One-Dimensional Stacking of Bifunctional Dithia- and Diselenadiazolyl Radicals: Preparation and Structural and Electronic Properties of 1,3-[(E2N2C)C6H4(CN2E2)](E=S,Se),” J. Am. Chem. Soc. 113 (1991) 3559-3568.
- Trucks, G. W., K. Raghavachari, G. S. Higashi, and Y. J. Chabal, Reply to Comment on “Mechanisms of HF Etching of Silicon Surfaces: A Theoretical Understanding of Hydrogen Passivation,” Phys. Rev. Lett. 66 (1991) 1647-1648.
- Curtiss, L. A., C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, “Gaussian-1 Theory of Molecular Energies for Second-Row Compounds,” J. Chem. Phys. 93 (1990) 2537-2545.
- Trucks, G. W., K. Raghavachari, G. S. Higashi, and Y. J. Chabal, “Mechanism of HF Etching of Silicon Surfaces: A Theoretical Understanding of Hydrogen Passivation,” Phys. Rev. Lett. 65 (1990) 504-507.
- Higashi, G. S., Y. J. Chabal, K. Raghavachari, and G. W. Trucks, “Ideal Hydrogen Termination of the Si(111) Surface,” Appl. Phys. Lett. 56 (1990) 656-658.
- Handy, N. C., J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, “Size-consistent Brueckner Theory Limited to Double Substitutions”, Chem. Phys. Lett. 164 (1989) 185-192.
- Raghavachari, K., and G. W. Trucks, “Highly Correlated Systems. Structure and Harmonic Force Field of F2O2,” Chem. Phys. Lett. 162 (1989) 511-516.
- Raghavachari, K., and G. W. Trucks, “Highly Correlated Systems: Ionization Energies of First Row Transition Metals Sc-Zn,” J. Chem. Phys. 91 (1989) 2457-2460.
- Raghavachari, K., and G. W. Trucks, “Highly Correlated Systems: Excitation Energies of First Row Transition Metals Sc-Cu,” J. Chem. Phys. 91 (1989) 1062-1065.
- Raghavachari, K., G. W. Trucks, J. A. Pople, and E. Replogle, “Highly Correlated Systems: Structure, Binding Energy and Harmonic Vibrational Frequencies of Ozone,” Chem. Phys. Lett. 158 (1989) 207-212.
- Raghavachari, K., G. W. Trucks, J. A. Pople, and M. Head-Gordon, “A Fifth-Order Perturbation Comparison of Electron Correlation Theories,” Chem. Phys. Lett. 157 (1989) 479-483.
- Watts, J. D., G. W. Trucks, and R. J. Bartlett, “Coupled-Cluster, Unitary Coupled-Cluster and MBPT(4) Open-Shell Analytic Gradient Methods,” Chem. Phys. Lett. 164 (1989) 502-508.
- Sosa C., J. Geertsen, G. W. Trucks, R. J. Bartlett, and J. A. Franz, “Selection of the Reduced Virtual Space for Correlated Calculations. An Application to the Energy and Dipole Moment of H2O,” Chem. Phys. Lett. 159 (1989) 148-154.
- Bartlett, R. J., S. A. Kucharski, J. Noga, J. D. Watts, and G. W. Trucks, “Some Consideration of Alternative Ansätz in Coupled-Cluster Theory,” in Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, Vol. 52; (Springer-Verlag, 1989) 125-149.
- Watts, J. D., G. W. Trucks, and R. J. Bartlett, “The Unitary Coupled-Cluster Approach and Molecular Properties. Applications of the UCC(4) Method,” Chem. Phys. Lett. 157 (1989) 359-366.
- Sosa C., G. W. Trucks, G. D. Purvis III, and R. J. Bartlett, “An Application of the SCF, MBPT and CC Correlated Densities: A Graphical Display Along the Potential Energy Surface of CH4 → CH3 + H,” J. Mol. Graphics 7 (1989) 28-32.
- Salter, E. A., G. W. Trucks, and R. J. Bartlett, “Analytic Energy Derivatives in Many-Body Methods. I. First Derivatives,” J. Chem. Phys. 90 (1988) 1752-1766.
- Trucks, G. W., J. D. Watts, E .A. Salter, and R. J. Bartlett, “Analytic MBPT(4) Gradients,” Chem. Phys. Lett. 153 (1988) 490-495.
- Trucks, G. W., E. A. Salter, J. Noga, and R. J. Bartlett, “Analytic Many-Body Perturbation Theory MBPT(4) Response Properties,” Chem. Phys. Lett. 150 (1988) 37-44.
- Trucks, G. W., E. A. Salter, C. Sosa, and R. J. Bartlett, “Theory and Implementation of the MBPT Density Matrix. An Application to One-Electron Properties,” Chem. Phys. Lett. 147 (1988) 359-366.
- Trucks, G. W., J. Noga, and R. J. Bartlett, “Convergence of the Coupled-Cluster Singles, Doubles and Triples Method,” Chem. Phys Lett. 145 (1988) 548-554.
- Salter, E. A., G. W. Trucks, G. Fitzgerald, and R. J. Bartlett, “Theory and Application of MBPT(3) Gradients: The Density Approach,” Chem. Phys. Lett. 141 (1987) 61-70.
- Trucks, G. W. and R. J. Bartlett, “Isomers of Si2C2: An MBPT Study,” J. Mol. Struct. 135 (1986) 423-428.
Last update: 10 August 2016
