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Online complete basis set limit extrapolation calculator

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Date

2017

Authors

Vassiliev, Vladislav

Journal Title

Journal ISSN

Volume Title

Publisher

Elsevier BV

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.

Description

Keywords

CBS limit, Extrapolation, Java Script, DHTML, Google Chart

Citation

URI

http://hdl.handle.net/1885/307487

Collections

ANU Research Publications

Source

Computational and Theoretical Chemistry

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1016/j.comptc.2017.06.001

Restricted until

2099-12-31

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Description
1-s2.0-S2210271X17302888-main.pdf (253.87 KB)

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