Peter Pulay

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Peter Pulay (born September 20, 1941 in Veszprém ) is a Hungarian-American theoretical chemist.

Pulay studied at the Eötvös University in Budapest with a diploma in 1963 and received his doctorate in 1970 from the University of Stuttgart. He then did research at the Hungarian Academy of Sciences. From 1977 to 1980 he was a lecturer at Eötvös University. In 1976 he was visiting professor at the University of Texas at Austin and in Berkeley and again in 1980 visiting professor in Austin, where he remained as a research associate in 1981/82. In 1982 he became a professor at the University of Arkansas in Fayetteville, from 1983 as Roger B. Bost Distinguished Professor.

In 2017 he received the American Chemical Society Award in Theoretical Chemistry . He is a member of the International Academy of Quantum Molecular Science and received its medal in 1982. He is also a member of the Hungarian Academy of Sciences, whose prize he received in 1979. In 1996 he received the Humboldt Research Award . He is an honorary doctor of the Eötvös University Budapest (2001) and a Fellow of the American Association for the Advancement of Science .

He developed the gradient method in quantum chemistry, which enabled ab initio calculations of the geometry of molecules (but also NMR shifts and other things). The PQS program in quantum chemistry (distributed by Parallel Quantum Solutions) essentially comes from him. Its origins go back to the 1960s.

In the 1980s, Pulay and S. Saebo introduced the first consistently local approach in the calculation of the electron correlation. It was based on the self consistent electron pair (SCEP) method and non-orthogonal projected atomic orbitals. That was expanded by Martin Schütz and others.

Fonts (selection)

  • Ab initio Calculation of Force Constants and Equilibrium Geometries, Mol. Phys. 17, 197 (1969), reprinted in: Landmark papers in Molecular Physics, Mol. Phys. 100, 57 (2002).
  • with G. Fogarasi, F. Pang, JE Boggs: Systematic ab initio Gradient Calculation of Molecular Geometries, Force Constants and Dipole Moment Derivatives, J. Amer. Chem. Soc. 101: 2550 (1979).
  • Convergence Acceleration in Iterative Sequences: The Case of SCF Iteration, Chem. Phys. Lett. 73, 393 (1980). (“DIIS”)
  • with G. Fogarasi and JE Boggs, The Force Field of Benzene, J. Chem. Phys. 74: 3999 (1981).
  • Second and Third Derivatives of Variational Energy Expressions: Application to Multiconfigurational SCF Wavefunctions, J. Chem. Phys. 78: 5043 (1983).
  • with G. Fogarasi, G. Pongor, JE Boggs, A. Vargha: Combination of Theoretical ab initio ands Experimental Information to Obtain Reliable Harmonic Force Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde, and Ethylene, J. Amer. Chem. Soc. 105, 7037 (1983).
  • with S. Saebo: The Local Correlation Treatment, J. Chem. Phys. 88: 1884 (1988).
  • with K. Wolinski: Generalized Moller-Plesset Perturbation Theory: Second Order Results for Two-Configuration, Open-shell Excited singlet, and doublet Wavefunctions, J. Chem. Phys. 90: 3647 (1989).
  • with Josep M. Bofill: The Unrestricted Natural Orbital-Complete Active Space (UNO-CAS) method: An inexpensive Alternative to the CAS-SCF method, J. Chem. Phys. 90, 3637 (1989).
  • with K. Wolinski, JF Hinton: Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations, J. Am. Chem. Soc. 112, 8251 (1990)
  • with G. Fogarasi, Geometry Optimization in Redundant Internal Coordinates, J. Chem. Phys. 96: 2856 (1992).
  • with PM Kozlowski, AA Jarzecki: Vibrational Assignment and Definitive Harmonic Force Field for Porphine. 1. Scaled Quantum Mechanical Resulats and Comparison with Empirical Force Fields, J. Phys. Chem 100, 7007 (1996).
  • with M. Shirel: Stability of Novel Oxo- and Chloro-Substituted Trioxanes, J. Am. Chem. Soc. 121: 8544 (1999).
  • with B. Paizs, J. Baker, S. Suhai: Geometry Optimization of Large Biomolecules in Redundant Internal Coordinates, J. Chem. Phys. 113, 6566 (2000).
  • with S. Saebo and K. Wolinski: Efficient Calculation of Canonical MP2 Energies, Chem. Phys. Lett. 344: 543 (2001).
  • with L. Füsti-Molnár: The Fourier Transform Coulomb Method: Efficient and Accurate Calculation of the Coulomb Operator in a Gaussian Basis, J. Chem. Phys., 117, 7827 (2002).
  • with K. Wolinski: Second-Order Møller-Plesset Calculations with Dual Basis Sets, J. Chem. Phys., 118, 9497-9503 (2003).
  • with G. Fogarasi: Fock Matrix Dynamics, Chem. Phys. Lett. 386, 272 (2004).
  • with M. Malagoli and J. Baker: Accuracy and Efficiency of Atomic Basis Set Methods versus Plane Wave Calculations with Ultrasoft Pseudopotentials for DNA Base Molecules, J. Comput. Chem. 26, 599 (2005).
  • with T. Janowski: High accuracy benchmark calculations on the benzene dimer potential energy surface, Chem. Phys. Lett., 447, 27-32 (2007),
  • with T. Janowski: An efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) energy Calculation, J. Chem. Theor. Comp., 2008, 4, 1585-1592.

Web links

Individual evidence

  1. ↑ Birth and career dates for American Men and Women of Science , Thomson Gale 2004
  2. ↑ Pulay, Chem. Phys. Lett., Vol. 100, 1983, p. 151
  3. ↑ Pulay, Saebo, J. Chem. Phys., Volume 86, 1987, p. 914
  4. ↑ Martin Schütz, Local Correlation Methods, Nachrichten aus der Chemie, Volume 51, March 2003, p. 328
personal data
SURNAME Pulay, Peter
BRIEF DESCRIPTION Hungarian-American chemist
DATE OF BIRTH September 20, 1941
PLACE OF BIRTH Veszprém