Ultrafast Quantum/Molecular Mechanics Calculations.
Application to halide ions near the air/water interface

Prof. Peter Pulay

Research Interests:
Theoretical and computational chemistry, infrared and Raman spectroscopy, molecular geometries and vibrations, magnetic properties of molecules, calculation of NMR chemical shifts, protein structure refinement using NMR chemical shifts, electron correlation, localized orbitals, theoretical treatment of large molecules, density functional theory, molecular dynamics, parallel computing, PC-based computer clusters.
Honors:
Foreign Member of the Hungarian Academy of Sciences. Fellow of the American Association for the Advancement of Science. Member of the International Academy of Quantum Molecular Science.

Important Contributions:
The gradient method: This method made practical the ab initio determination of the structures of polyatomic molecules, and initiated a whole field. Coordinates for geometry optimization: Natural internal, and later redundant internal coordinates for ab initio geometry optimizations. Force constants: The first systematic investigation of polyatomic vibrational force fields by ab initio methods. The Scaled Quantum Mechanical (SQM) method to correct for systematic errors.
DIIS: The DIIS SCF convergence acceleration technique, and its generalization to open-shell and multiconfigurational wavefunctions. Local correlation: Based on Meyer's SCEP formulation, Pulay and Saebo have developed the first practical local correlation method.
Multiconfigurational Wavefunction: The UNO-CAS method (CAS-SCF quality results at much lower cost); NMR shifts: Introduction of modern gradient techniques in the ab initio calculation of NMR chemical shifts by the gauge-including atomic orbital method (with Wolinski and Hinton).
Parallel ab initio Calculations: Principal author of the PQS suite, aimed at the parallel calculation of molecular properties