Gaussian Basis Sets for Quantum Mechanical (QM) Calculations
Published Online: 15 DEC 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
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. .
- Published Online: 15 DEC 2011
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.
- basis sets;
- ab initio;
- complete basis set;
- intrinsic error;
- CBS extrapolation;
- correlation consistent;
- atomic natural orbitals