Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Quantum chemical and molecular modeling computations on large molecular systems are defined for the computational facilities assumed to be available from now to the next 4 years. We considered a few topics which are requiring much attention. The correlation energy is discussed in some detail and we have presented two new functionals, called the J-functional and the K-functional, which make use of Coulomb or exchange-type integrals. In addition, we report new computational results for the Coulomb-Hole-Hartree-Fock approximation. Very brief summaries on new developments in relativistic Dirac-Fock computation and in density functional theory, on the advantages gained by using different basis sets in the same computation, and on the promises of parallel computing conclude the article. © 1996 John Wiley & Sons, Inc.
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