Efficient Evaluation of the Boys Function

Shiv Upadhyay bio photo By Shiv Upadhyay Comment

A side project that I’ve recently been working (or trying to work) on is coding a fast molecular integral library in c. An important function in the calculation of coulombic integrals is the Boys function, . This function is given by:

Evaluating this function frequently, accurately and quickly has been a focus of research for about the last half a century. I’ll present a simple example here.


The evaluation of the Boys function can be broken into two cases, large values and small values. # Large values:

For large x values the boys function can be approximated as:

This is related to the incomplete gamma integral and can be integrated giving:


Small values:

To approximate the boys function for small values a Taylor expansion is employed:

An infinite series is impractical in application (obviously) so this is truncated to six terms to achieve reasonable accuracy in reasonable time.


Where does become large?



This is a question which has been bothering me, but for now I sidestepped the issue by returning the lowest value calculated by the two methods.

Potential speed ups


  • I’m calculating both expressions each time which is really bad
  • I’m not implementing any recursion formulas

The later point is critical what I should be doing is calculating the Boys function at a very high order on a grid of points and using a downward recursion formula (upwards recursion is numerical unstable at smal values).


  1. Molecular Electronic-Structure Theory
  2. Evaluation of the Boys Function using Analytical Relations
  3. A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory
  4. ACE algorithm for the rapid evaluation of the electron-repulsion integral over Gaussian-type orbitals
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