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Shortcomings in computational chemistry
Author(s) -
Berthier G.,
Defranceschi M.,
Le Bris C.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10550
Subject(s) - quantum chemistry , computational chemistry , strengths and weaknesses , domain (mathematical analysis) , domain decomposition methods , chemistry , decomposition , point (geometry) , density functional theory , computer science , statistical physics , theoretical physics , mathematics , physics , molecule , thermodynamics , epistemology , organic chemistry , finite element method , mathematical analysis , philosophy , supramolecular chemistry , geometry
The purpose of the paper is to point out some weaknesses in computational chemistry. The weaknesses we list arise from issues that are not properly solved and that can either stand on the pure numerical domain or go back to difficulties already present at the modeling stage, or even stem from fundamental open questions in theoretical chemistry itself. To name just a few, the domain decomposition method used in (QM/MM) calculations, the definition of effective core potentials (ECP) or the foundations of various stationary Schrödinger approximations, such as SCF or MCSCF theories or density functional‐type methods are examined. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 156–165, 2003