Ab Initio Calculations in Chemistry after 28 Years

Page: 865

P. Čársky and M. Urban

J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague; Department of Physical and Theoretical Chemistry, Faculty of Science, Comenius University, Bratislava

 

This is an overview of the present state of ab initio quantum chemical calculations and their applications in chemistry for nonspecialists. An outlook for further development in the near future was attempted. Primarily, the following topics were discussed: DFT, electron correlation, attainable accuracy and reliability of calculations, relativistic effects, QM/MM and combined QM and molecular dynamics calculations.

 

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