Affiliation:
1. 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 to H 2 O and CH 2 molecules in singlet ground electronic state. Besides the accuracy of analytical derivative, the saving in computational time is significant.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Computer Science Applications,General Physics and Astronomy,Mathematical Physics,Statistical and Nonlinear Physics
Cited by
1 articles.
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