The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, along with examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the prediction of the effects of halogeno-substitutions on their structures and properties.

Contents:

• In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories (P Piecuch & K Kowalski)
• Computational Time-Dependent Two-Electron Theory and Long-Time Propagators (C A Weatherford)
• Self-Consistent Field Theory of Weakly Bonded Systems (E Gianinetti et al.)
• Aromatic DNA Base Stacking and H-Bonding (J Sponer et al.)
• Direct Ab Initio Dynamics Methodology for Modeling Kinetics of Biological Systems (T N Truong & D K Maity)
• Molecular Structure and Vibrational IR Spectra of Fluoro, Chloro and Bromosubstituted Methanes, Silanes and Germanes: An Ab Anitio Approach (J S Kwiatkowski & J Leszczynski)

"The breadth of subjects in this volume is such that almost everyone in the field of computational chemistry will find something of interest here ... the reviews and articles that are included are all well-written and cover their subjects expertly and in great depth."