Applications of the Cluster Method for Biological Systems

This Chapter deals with ab initio studies of Biological Systems treated as large clusters of molecular and atomic entities. After a brief review of the theoretical background, with special focus on Hartree-Fock theory and many-body methods, the advantages of the choice of Gaussian basis sets will be analyzed. Convergence criteria to be discussed include the number of variational basis states used and the actual sizes of the molecular clusters under investigation. The main part of the Chapter centers around a discussion of the application of the cluster method to various types of biological systems and the particular issues that need to be considered for each system. Comparisons with experimental data are made where available.

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