#chemistry #algorithm #calculating #different

boys

Different algorithms for calculating the Boys function

1 unstable release

0.1.0 Dec 25, 2021

#707 in Science

24 downloads per month

Custom license and GPL-3.0+

560KB
19K SLoC

Build Status License Issues

boys

A Rust library for calculation of the Boys function

equation

via a number of methods:

System dependencies

The GNU Scientific Library (GSL) is used via the rgsl crate to provide the gamma and incomplete gamma functions for the exact implementation and the error function for Michael Böhme's algorithm.

OS/distro install command
Debian/Ubuntu sudo apt-get install libgsl0-dev
Arch Linux sudo pacman -S gsl
macOS (using Homebrew) brew install gsl

Literature

S. F. Boys, Proc R. Soc. Am. 1950, 200, 542.

Dependencies

~2.5MB
~59K SLoC