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W3X: A Cost-Effective Post-CCSD(T) Composite Procedure.

Bun Chan1, Leo Radom1

  • 1School of Chemistry and ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, University of Sydney , Sydney, NSW 2006, Australia.

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Summary
This summary is machine-generated.

The new W3X computational procedure offers a cost-effective way to accurately calculate electronic energies for systems with multireference character. It improves upon existing methods by including economical post-Coupled Cluster Singles Doubles and Triples (CCSD(T)) components, making complex quantum chemistry calculations more accessible.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled Cluster (CC) methods, particularly Coupled Cluster Singles Doubles and Triples (CCSD(T)), are benchmarks for accurate electronic energy calculations.
  • Approximations like W1X-1 offer economical alternatives to full CCSD(T) but may struggle with systems exhibiting multireference character.
  • Higher-level methods (W3.2, W3.2lite) and protocols incorporating post-CCSD(T) excitations (W2.2) exist but can be computationally expensive.

Purpose of the Study:

  • To develop a cost-effective computational procedure, W3X, that incorporates economical post-CCSD(T) excitations.
  • To evaluate the accuracy and computational cost of W3X for both single-reference and multireference systems.
  • To provide a viable alternative for treating systems with significant multireference character that are challenging for standard CCSD(T)-based methods.

Main Methods:

  • Formulation of the W3X procedure by integrating cost-effective post-CCSD(T) components (up to CCSDT(Q)) into the W1X-1 protocol.
  • Testing W3X on standard datasets (G2/97, W4-11) including single-reference and multireference systems.
  • Comparison of W3X performance against W1X-1, W2.2, W3.2lite, and W3.2 procedures in terms of accuracy and computational cost.

Main Results:

  • W3X demonstrates accuracy comparable to W1X-1 for single-reference systems.
  • For challenging multireference systems (F2 dissociation, cyclobutadiene automerization), W3X shows improved performance over CCSD(T)-based methods.
  • While highly multireference chromium oxides remain challenging, W3X shows significant improvement over W1X-1 due to the inclusion of post-CCSD(T) terms.

Conclusions:

  • W3X offers a significant improvement over standard CCSD(T)-based methods for systems with moderate multireference character.
  • The W3X procedure provides a cost-effective balance between accuracy and computational expense.
  • W3X represents a valuable tool for theoretical chemists dealing with complex electronic structure problems.