Shortcomings in Computational Chemistry

摘要

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 new, the domain decomposition method used in (QM/MM) clculations, the definition of effective core potentials (ECP) or the foundations of various stationary Schrodinger approximations, such as SCF or MCSCF theories or density functional-type methods are examined.