Copyright © 2006 Elsevier Ltd All rights reserved.
Mathscape and molecular integrals
Received 7 June 2005;
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Abstract
I have used mathematica to solve several problems that relate to the symbolic calculation of the ‘molecular integrals’ that are a mainstay of computational chemistry. This work has provided many new results of chemical and mathematical interest, and it has led to a powerful programming methodology that I call mathscape that uses a novel open ended set of macros. Some further work on molecular integrals is presented here, largely as an introduction to mathscape. I discuss (1) the immediate mathematical problem of the ‘J’ integrals, (2) the key features of mathscape, (3) a novel reduction of the J integrals, (4) the chemical context of this work, and (5) the computer science context.
Keywords: High level symbolic languages; Functional composition; Symbolic integration; Mechanized proof procedures; Computational chemistry; Special functions of mathematical physics







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