Open AccessOn accurate high-order numerical derivatives computations for quantum chemistry purposes
Author(s) -
Anton Zakharov,
V. V. Ivanov,
V Karazіn
Publication year - 2018
Publication title -
vìsnik harkìvsʹkogo nacìonalʹnogo unìversitetu. serìâ hìmìâ
Language(s) - English
Resource type - Journals
eISSN - 2220-6396
pISSN - 2220-637X
DOI - 10.26565/2220-637x-2018-30-04
Subject(s) - computation , coupled cluster , quantum chemistry , computer science , field (mathematics) , numerical analysis , finite element method , expression (computer science) , statistical physics , work (physics) , mathematics , algorithm , physics , molecule , quantum mechanics , thermodynamics , mathematical analysis , supramolecular chemistry , pure mathematics , programming language
Various molecular parameters in quantum chemistry could be computed as derivatives of energy over different arguments. Unfortunately, it is quite complicated to obtain analytical expression for characteristics that are of interest in the framework of methods that account electron correlation. Especially it relates to the coupled cluster (CC) theory. In such cases, numerical differentiation comes to rescue. This approach, like any other numerical method has empirical parameters and restrictions that require investigation. Current work is called to clarify the details of Finite-Field method usage for high-order derivatives calculation in CC approaches. General approach to the parameter choice and corresponding recommendations about numerical steadiness verification are proposed. As an example of Finite-Field approach implementation characterization of optical properties of fullerene passing process through the aperture of carbon nanotorus is given.