Ab Initio Calculations in Chemistry after 28 Years

Autoři

  • P. Čársky 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
  • 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

Abstrakt

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.

Stahování

Publikováno

15.11.2008

Jak citovat

Čársky, P., & Urban, M. (2008). Ab Initio Calculations in Chemistry after 28 Years. Chemické Listy, 102(10). Získáno z http://www-.chemicke-listy.cz/ojs3/index.php/chemicke-listy/article/view/1607

Číslo

Vol 102 No 10 (2008)

Sekce

Články