THE CHEMICAL HAMILTONIAN APPROACH  (CHA)

  1. INTRODUCTION

    The two alternative treatments of the Basic Set Superposition Error (BSSE) problem of molecular interaction - the a posteriori counterpoise (CP) correction scheme of Boys and Bernardi (BB Molecular Physics 19, pp553 1970) and the a priori exclusion of the basic-set superposition error (BSSE) by using the "chemical Hamiltonian approach" (CHA). The basic idea of the a priori exclusion of the BSSE was formulated by ISTVÁN MAYER in 1983 (International Journal of Quantum Chemistry, vol. XXIII, 341 - 363, 1983), and was successfully applied in the intermolecular interaction calculation.


Publications:

  1. I. Mayer: Towards a "Chemical" Hamiltonian, International Journal of Quantum Chemistry, 23,341-363, (1983).
  2. I. Mayer and Á. Vibók: SCF Equations in the Chemical Hamiltonian Approach, Chemical Physics Letter, 148, No. 1, 68-72, (1988). 
  3. Á. Vibók and I. Mayer: Intermolecular SCF Theory Without BSSE: the Equations and Some Applications for Small Systems, Journal of Molecular Structure (Theochem), 170, 9-17, (1988). 
  4. I. Mayer, P. R. Surján and Á. Vibók: BSSE-Free SCF Methods for Intermolecular Interactions, International Journal of Quantum Chemistry (Quantum Chemistry Symposium), 23, 281-290, (1989). 
  5. Á. Vibók and I. Mayer: Towards a Third Order Perturbation Theory of Intermolecular Interactions Without BSSE, Acta Physica Hungarica, 68, No. 3-4, 241-251, (1990). 
  6. I. Mayer and Á. Vibók: A Comparision of a priori and a posteriori BSSE Correction Schemes for Rare Gas-Proton Potential Curves, Acta Physica Hungarica, 70, No. 4, 403-413, (1991). 
  7. I. Mayer and Á. Vibók: A BSSE-Free SCF Algorithm for Intermolecular Interactions, International Journal of Quantum Chemistry, 40, 139- 148, (1991). 
  8. I. Mayer and L. Turi: An Analytical Invetigation into the BSSE Problem, Journal of Molecular Structure (Theochem), 227, 43-65, (1991). 
  9. G. J. Halász, Á. Vibók, P. Valiron and I. Mayer: BSSE-Free SCF Algorithm for Treating Several Weakly Interacting System, Journal of Physical Chemistry, 100, No. 15, 6332-6335, (1996). 
  10. I. Mayer and Á. Vibók: BSSE-Free Second-Order Intermolecular Perturbation Theory, Molecular Physics, 92, No. 3, 503-510, (1997). 
  11. P. Valiron and I. Mayer: Hierarchy of Counterpoise Corrections for N-Body Clusters: Generalization of the Boys-Bernardi Scheme, Chemical Physics Letters, 275, 46-55, (1997). 
  12. G. J. Halász, Á. Vibók and S. Suhai: A BSSE-Free SCF Algorithm for Intermolecular Interactions. IV. Generalization for Open-Shell Systems, International Journal of Quantum Chemistry, 68, 151-158, (1998). 
  13. Á. Vibók, G. J. Halász and I. Mayer: BSSE-free Second-Order Intermolecular Perturbation Theory. II. Sample Calculations on Hydrogen-Bonded Complexes, Molecular Physics, 93, No. 6, 873-877, (1998). 
  14. I. Mayer: The Chemical Hamiltonian Approach for Treating the BSSE Problem of Intermolecular Interactions, International Journal of Quantum Chemistry, 70,,41-63, (1998). 
  15. I. Mayer and P. Valiron: Second Order Moller-Plesset Perturbation Theory without Basis Set Superposition Error, Journal of Chemical Physics, 109, No. 9, 3360-3373, (1998)
  16. G. Lendvay and I. Mayer: Some Difficulties in Computing BSSE-Corrected Potential Surfaces of Chemical Reactions, Chemical Physics Letters, 297, 365-373, (1998). 
  17. Á. Vibók: Generalization of the Hylleraas Functional for Calculating BSSE-Free Intermolecular Interactions: Further Considerations, Journal of Mathematical Chemistry, 28, No. 1-3, 207-211, (2000). 
  18. A. Hamza, Á. Vibók, G. J. Halász and I. Mayer: BSSE-Free SCF Theories: A Comment, Journal of Molecular Structure (Theochem), 501-502, 427-434, (2000). 
  19. B. Paizs, P. Salvador, A. G. Császár, M. Duran and S. Suhai: Intermolecular Bond Lengths: Extrapolation to the Basis Set Limit on Uncorrected and BSSE-Corrected Potential Energy Hypersurface, Journal of Computational Chemistry, 22, No. 2, 196-207, (2001). 
  20. P. Salvador, B. Paizs, M. Duran and S. Suhai: On the Effect of the BSSE on Intermolecular Potential Energy Surfaces. Comparison of a priori and a posteriori BSSE Correction Schemes, Journal of Computational Chemistry, 22, No. 7, 765-786, (2001). 
  21. A. Bende, Á. Vibók, G. J. Halász, S. Suhai: BSSE-free Description of the Formamide Dimers, International Journals of Quantum Chemistry 84, 617-622, (2001). 
  22. A. Bende, M. Knapp-Mohammady, S. Suhai: BSSE-free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers, International Journals of Quantum Chemistry, (in press).

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