Abstract

Calculation of the asymptotic convergence of energies and other properties to their complete basis set (CBS) limit in Quantum Chemistry may be tedious, so a CBS Limit Extrapolation Calculator was developed to perform this task. Currently it implements 9 different extrapolation expressions and it was written in a JavaScript programming language. Calculator is implemented as a Dynamic HTML (DHTML) page, with the JavaScript handling input, its validation, numerical calculations as well as plotting using the Google Chart library.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call