Literate programming in quantum chemistry: A simple example

Abstract

AbstractLiterate programming methods have not been widely used in computational molecular structure theory. We argue that significant advantages would result from the use of literate programming methods in the computational molecular sciences and, indeed, in computational science, in general. Our arguments are illustrated by a simple example of literate programming methods in ab initio electronic structure theory is described. We distinguish text‐embedded code, or literate programs, from code‐embedded text and suggest that the latter may form a more useful vehicle for publication than literate programs. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005