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Ab Initioanalytic Force Constant Using Spherical Gaussian Function

Author

Listed:
  • A. H. PAKIARI

    (Chemistry Department, College of Sciences, Shiraz University, Shiraz, 71454, Iran)

  • M. SOLIMANNEJAD

    (Chemistry Department, College of Sciences, Shiraz University, Shiraz, 71454, Iran)

Abstract

Analytic second derivative of molecular energy with respect to all parameters for floating Gaussian type orbitals were proposed for the first time in our group.1In the present study, further simplification and application has been made and the viability of the method was demonstrated by writing a program and computing the analytic force constant ofH2, LiH and BH molecules. It is shown that this method is efficient both in accuracy and saving in computational time.

Suggested Citation

  • A. H. Pakiari & M. Solimannejad, 2002. "Ab Initioanalytic Force Constant Using Spherical Gaussian Function," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 13(02), pages 127-132.
    • Handle: RePEc:wsi:ijmpcx:v:13:y:2002:i:02:n:s0129183102003139
    DOI: 10.1142/S0129183102003139
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