Perspective Study of Ab Initio Quantum Chemical Methodology and Its Applications in Chemistry

A K RASTOGI

Abstract


This perspective provides a summary of state-of-the-art ab initio quantum chemical methodology and applications. The precision of each approach for fundamental chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and usage over the past decade. Consolidation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques is discussed. An extensive variety of illustrative applications, focusing on chemical sciences and biology, are discussed briefly.

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