Calculation of atomic integration data

The calculation of average properties of atoms in molecules and interatomic surfaces is a difficult problem that requires the evaluation of twoand three-dimensional integrals over regions with nontrivial borders. A mathematical formalism is presented that maps these regions onto the whole of R2 and/or R3 and allows the construction of efficient and reliable numerical methods for the calculation of these integrals. These methods, which will be part of a forthcoming program package, are described and examples are given. c © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1040–1048, 2000