Analytical second derivatives of molecular electronic energy integrals obtained by spherical gaussian orbital

Abstract

In this research, the complete general formulas for the analytical second derivative of the molecular integrals for spherical gaussian orbitals of electronic energy are presented. Formulas were given for the second derivative for orbital exponent, orbital and nuclear cartesian coordinates and coefficients of contracted gaussians. In order to save computational time, the formulas for the second derivative are written in terms of the original integrals. Although the formulas were presented in general for any type of application, the Floating Spherical Gaussian Orbital (FSGO) method is applied to some molecules such as LiH, H 2O and CH 2 (singlet) to check the formulas. The results were compared with the results of the finite difference method. Besides the accuracy of the analytical derivative, the saving in computational time is significant.