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Gaussian Basis Sets for Quantum Mechanical (QM) Calculations

  1. Kirk A. Peterson

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0408

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Peterson, K. A. 2011. Gaussian Basis Sets for Quantum Mechanical (QM) Calculations. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. Washington State University, Pullman, WA, USA

Publication History

  1. Published Online: 15 DEC 2011

Abstract

In addition to the selection of a particular electronic structure method, the choice of basis set to use in an ab initio calculation can also strongly influence the accuracy of the results. The possibility of decoupling the errors associated with the chosen method and basis set is central to any systematic treatment of electronic structure. With this in mind, the availability, characteristics, and use of accurate Gaussian basis sets across the entire periodic table are reviewed with special emphasis to series of basis sets that improve in quality in a systematic fashion toward the complete basis set limit.

Keywords:

  • basis sets;
  • ab initio;
  • complete basis set;
  • intrinsic error;
  • CBS extrapolation;
  • correlation consistent;
  • atomic natural orbitals