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How accurate is the CASPT2 method?

Zahra Azizi1, Björn O Roos, Valera Veryazov

  • 1Department of Theoretical Chemistry, Chemical Center, P.O.B. 124, S-221 00, Lund, Sweden.

Physical Chemistry Chemical Physics : PCCP
|June 10, 2006
PubMed
Summary
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This study addresses the accuracy of the CASPT2 computational method for trisulfur oxides. It demonstrates that previous critiques stemmed from incorrect active orbital selection, validating CASPT2 for these systems.

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • A recent study questioned the accuracy of the CASPT2 method for calculating trisulfur oxide isomers.
  • This paper provides a direct reply and re-evaluation of those findings.

Purpose of the Study:

  • To refute the claims of inaccurate CASPT2 calculations for trisulfur oxides.
  • To demonstrate the reliability of the CASPT2 method with appropriate active orbital selection.
  • To present supporting computational data for related molecules.

Main Methods:

  • Utilizing the Complete Active Space Second-Order Perturbation Theory (CASPT2) method.
  • Analyzing the impact of active orbital selection on computational accuracy.
  • Performing calculations on trisulfur oxides and related oxygen- and sulfur-containing molecules.

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Main Results:

  • The inaccuracies in the referenced study were attributed to an inadequate choice of active orbitals.
  • CASPT2 calculations, when performed with proper active space definition, yield accurate results.
  • Supporting data for related molecules reinforce the validity of the CASPT2 approach.

Conclusions:

  • The CASPT2 method is deemed accurate for studying trisulfur oxides and similar systems.
  • Accuracy is established to be within 0.1 eV (2 kcal mol(-1)) for these molecular systems.
  • Proper selection of active orbitals is crucial for reliable CASPT2 results.