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



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.

Keywords: Ab Initio, application of Ab Initio, chemical properties, quantum chemical

Full Text:



S. Saeb, P. Pulay. Annu Rev Phys

Chem. 1991; 44: 213–36p.

R.J. Bartlett. J Phys Chem. 1989; 93:


B.O. Roos, K. Andersson, M.P.

Fulscher, P.A. Malmqvist, L.

Serrano-Andres, K. Pierloot, M.

Merchan. Adv Chem Phys. 1996; 93:


P. Hohenberg, W. Kohn. Phys Rev.

; 1326: B864–71p.

L.J. Sham, W. Kohn. Phys Rev. 1964;

: 561–7p.

W. Kohn, A.D. Becke, R.G. Parr. J

Phys Chem. 1996; 100: 12974–80p.

B.G. Johnson, P.M.W. Gill, J.A.

Pople. J Chem Phys. 1993; 98: 5612–


A.D. Becke. Phys Rev A. 1998; 38:



  • There are currently no refbacks.