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BIBTEX RIS

Online complete basis set limit extrapolation calculator

2017; Elsevier BV; Volume: 1115; Linguagem: Inglês

10.1016/j.comptc.2017.06.001

ISSN

2210-2728

Autores

V. V. Vasilyev,

Tópico(s)

Molecular Spectroscopy and Structure

Resumo

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.

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