Peter Pulay

Address: Department of Chemistry and Biochemistry

The University of Arkansas, Fayetteville 72701

Phone: (501)-575-6612; Lab (501)575-5080



Eötvös L. University, Budapest, 1963, Diploma

University of Stuttgart, Germany, 1970, Dr. rer. nat. (Ph. D.)

Professional history:

Eötvös L. University, Budapest, Research Fellow and Senior Research Fellow, 1970-76.

University of Texas, Visiting Scholar, 1976.

University of California, Berkeley, Visiting Associate Professor, 1976.

Eötvös L. University, Dozent (Associate Professor), 1977-80.

University of Texas, Austin, Visiting Professor and Senior Research Fellow, 1980-82.

University of Arkansas, Fayetteville, Professor, 1982.

University of Arkansas, Fayetteville, 1983-, Roger B. Bost Distinguished Professor

University of Arkansas, Fayetteville, 2005-, Mildred B. Cooper Chair in Bioinformatics Research


Professional Organizations
American Chemical Society
Editorial Board: Journal of Computational Chemistry
Fellow, World Association of Theoretical Organic Chemists

Research Interests

Theoretical and computational chemistry, infrared and Raman spectroscopy, molecular geometries and vibrations, magnetic properties of molecules, calculation of NMR chemical shifts, electron correlation, localized orbitals, theoretical treatment of large molecules, density functional theory, molecular dynamics, parallel computing in quantum chemistry, PC-based computer clusters.


Publications: about 230 publications. Hirsch index (h-index): 64, among the first 300 most highly cited living chemists

See the full publication list by decades.

Representative Publications

1. P. Pulay, Ab initio Calculation of Force Constants and Equilibrium  Geometries,  Mol.  Phys. 17, 197 (1969). ("Citation Classic"); republished as “Landmark papers in Molecular Physics” in Mol. Phys. 100, 57 (2002).

2. P. Pulay, G. Fogarasi, F. Pang, J. E. Boggs, Systematic ab initio Gradient Calculation of Molecular Geometries, Force Constants and Dipole Moment Derivatives, J. Amer. Chem. Soc. 101, 2550 (1979). (No. 64 on the JACS125 most cited papers list, 2003)

3. P. Pulay, Convergence Acceleration in Iterative Sequences: The Case of SCF Iteration,     Chem. Phys. Lett. 73, 393 (1980). (“DIIS”)

4. P. Pulay, G. Fogarasi and J. E. Boggs, The Force Field of Benzene, J. Chem. Phys. 74, 3999 (1981).

5. P. Pulay, Second and Third Derivatives of Variational Energy Expressions: Application to Multiconfigurational SCF Wavefunctions, J. Chem. Phys. 78, 5043 (1983).

6. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and 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).

7. S. Saebo and P. Pulay, The Local Correlation Treatment, J. Chem. Phys. 88, 1884 (1988).

8. K. Wolinski and P. Pulay, Generalized Moller-Plesset Perturbation Theory: Second Order Results for Two-Configuration, Open-shell Excited singlet, and doublet Wavefunctions, J. Chem. Phys. 90, 3647 (1989).

9. Josep M. Bofill and P. Pulay, The Unrestricted Natural Orbital-Complete Active Space (UNO-CAS) method: An inexpensive Alternative to the CAS-SCF method, J. Chem. Phys.90, 3637 (1989).

10. K. Wolinski, J. F. Hinton, and P. Pulay, Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations, J. Am. Chem. Soc. 112, 1164 (1990). (Over 2000 citations)

11. P. Pulay and G. Fogarasi, Geometry Optimization in Redundant Internal Coordinates, J. Chem. Phys. 96, 2856 (1992).

12. P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, Vibrational Assignment and Definitive Harmonic Force Field for Porphine.1. Scaled Quantum MechanicalResulats and Comparison with empirical Force Fields, J. Phys. Chem 100, 7007 (1996).

13. M. Shirel and P. Pulay, Stability of Novel Oxo- and Chloro-Substituted Trioxanes, J. Am. Chem. Soc. 121, 8544 (1999).

14. B. Paizs, J. Baker, S. Suhai, and P. Pulay, Geometry Optimization of Large Biomolecules in Redundant Internal Coordinates, J. Chem. Phys. 113, 6566 (2000).

15. P. Pulay, S. Saebo and K. Wolinski, Efficient Calculation of Canonical MP2 Energies, Chem. Phys. Lett. 344, 543 (2001).

16. L. Füsti-Molnár and P. Pulay, The Fourier Transform Coulomb Method: Efficient and Accurate Calculation of the Coulomb Operator in a Gaussian Basis, J. Chem. Phys., 117, 7827 (2002).

17. K. Wolinski and P. Pulay, Second-Order Mřller-Plesset Calculations with Dual Basis Sets, J. Chem. Phys., 118, 9497-9503 (2003).

18. P. Pulay and G. Fogarasi, Fock Matrix Dynamics, Chem. Phys. Lett. 386, 272 (2004).

19. P. Pulay, 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).

20. T. Janowski, P. Pulay, High accuracy benchmark calculations on the benzene dimer potential energy surface, Chem. Phys. Lett. 2007, 447, 27-32.

21. T. Janowski, P. Pulay, 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.