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Correlation Consistent Basis Sets and Core Polarization Potentials for Al-Ar with ccECP Pseudopotentials.

Adam N Hill1, Anthony J H M Meijer1, J Grant Hill1

  • 1Department of Chemistry, University of Sheffield, Sheffield S3 7HF, United Kingdom.

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|August 17, 2022
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Summary
This summary is machine-generated.

New basis sets and effective core polarization potentials (CPPs) improve calculations for second-row atoms. This computationally efficient method accurately models core-valence correlation, enhancing atomic and molecular property predictions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate quantum chemical calculations are crucial for understanding chemical phenomena.
  • Effective core potentials (ECPs) simplify calculations by treating core electrons implicitly.
  • Core-valence correlation effects are significant for accurate predictions, especially for heavier elements.

Purpose of the Study:

  • To develop new correlation consistent basis sets for second-row atoms (Al-Ar).
  • To develop and analyze effective core polarization potentials (CPPs) for neon-core ECPs.
  • To assess the accuracy and efficiency of the new basis sets and CPPs for atomic and molecular properties.

Main Methods:

  • Development of correlation consistent basis sets (cc-pV(n+d)Z-ccECP) including tight-d functions.
  • Adjustment of effective core polarization potentials (CPPs) with analysis of cutoff functions.
  • Benchmark calculations using coupled-cluster theory for atomic and molecular properties.

Main Results:

  • The new basis sets show improved agreement with all-electron results compared to previous sets.
  • The combination of cc-pV(n+d)Z-ccECP basis sets and CPPs provides accurate results.
  • This approach is computationally efficient for including core-valence correlation effects.

Conclusions:

  • The developed basis sets and CPPs offer an accurate and efficient alternative for modeling core-valence correlation in second-row elements.
  • These advancements enhance the reliability of quantum chemical calculations for a wide range of chemical systems.
  • The study provides a valuable tool for computational chemists seeking high accuracy with reduced computational cost.