AB INITIOANALYTIC CUBIC FORCE CONSTANT IN GENERAL COORDINATE SPACE USING SPHERICAL GAUSSIAN FUNCTION

M. Solimannejad and A. H. Pakiari ()
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M. Solimannejad: Chemistry Department, Shiraz University, Shiraz 71454, Iran
A. H. Pakiari: Chemistry Department, Shiraz University, Shiraz 71454, Iran

International Journal of Modern Physics C (IJMPC), 2002, vol. 13, issue 03, 375-381

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.

Keywords: Cubic force constant; Gaussian basis function; analytic derivative (search for similar items in EconPapers)
Date: 2002
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DOI: 10.1142/S0129183102003206

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