COMPUTATION OF LARGE MOLECULES - COMMENT

Quantum chemical and molecular modeling computations on large molecula r systems are defined for the computational facilities assumed to be a vailable from now to the next 4 years. We considered a few topics whic h are requiring much attention. The correlation energy is discussed in some detail and we have presented two new functionals, called the J-f unctional and the K-functional, which make use of Coulomb or exchange- type integrals. In addition, we report new computational results for t he Coulomb-Hole-Hartree-Fock approximation. Very brief summaries on ne w developments in relativistic Dirac-Fock computation and in density f unctional theory, on the advantages gained by using different basis se ts in the same computation, and on the promises of parallel computing conclude the article. (C) 1996 John Wiley & Sons, Inc.