Online complete basis set limit extrapolation calculator

Vladislav Vasilyev

doi:10.1016/j.comptc.2017.06.001

Online complete basis set limit extrapolation calculator

Vladislav Vasilyev

Research output: Contribution to journal › Article › peer-review

36 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1-3
Number of pages	3
Journal	Computational and Theoretical Chemistry
Volume	1115
DOIs	https://doi.org/10.1016/j.comptc.2017.06.001
Publication status	Published - 1 Sept 2017

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KW - JavaScript

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Online complete basis set limit extrapolation calculator

Abstract

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