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Ab Initioanalytic Cubic Force Constant In General Coordinate Space Using Spherical Gaussian Function

Author

Listed:
  • M. SOLIMANNEJAD

    (Chemistry Department, Shiraz University, Shiraz 71454, Iran)

  • A. H. PAKIARI

    (Chemistry Department, Shiraz University, Shiraz 71454, Iran)

Abstract

The Floating Spherical Gaussian Orbital (FSGO) closed-shell energy analytic third derivative with respect to nuclear displacement is presented here. In order to save computational time, the formulas for the third derivative of electron nuclear attraction are written in terms of original integrals. Although the formulas were presented in general for any type of application, the FSGO method is applied toH2OandCH2molecules in singlet ground electronic state. Besides the accuracy of analytical derivative, the saving in computational time is significant.

Suggested Citation

  • M. Solimannejad & A. H. Pakiari, 2002. "Ab Initioanalytic Cubic Force Constant In General Coordinate Space Using Spherical Gaussian Function," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 13(03), pages 375-381.
    • Handle: RePEc:wsi:ijmpcx:v:13:y:2002:i:03:n:s0129183102003206
    DOI: 10.1142/S0129183102003206
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