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Related Experiment Videos

On 'infinite basis set limits' in molecular electronic structure calculations.

S Wilson1, D Moncrieff

  • 1Rutherford Appleton Laboratory, Chilton, Oxfordshire, UK.

Computers & Chemistry
|January 12, 2001
PubMed
Summary

Approaching the infinite basis set limit in electronic structure calculations is possible. However, extrapolation methods may yield values that do not accurately estimate exact solutions.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • Basis sets are fundamental to electronic structure calculations.
  • Approaching the 'infinite basis set limit' is a key goal for accuracy.
  • Extrapolation techniques are used to estimate this limit.

Purpose of the Study:

  • To investigate the relationship between the 'infinite basis set limit' and the complete basis set limit.
  • To evaluate the reliability of extrapolation procedures in molecular electronic structure calculations.

Main Methods:

  • Construction of basis set sequences.
  • Application of extrapolation procedures.
  • Analysis of limiting values obtained from extrapolation.

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Main Results:

  • Basis set sequences can be designed to approach the 'infinite basis set limit'.
  • Extrapolation procedures can provide accurate values for this limit.
  • The 'infinite basis set limit' may not always align with the complete basis set limit.

Conclusions:

  • Care must be taken when using extrapolation procedures.
  • Limiting values from extrapolation might not represent estimates of exact solutions.
  • The distinction between the 'infinite basis set limit' and the complete basis set limit is crucial.