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This study introduces an enhanced coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method. It recovers over 98% of correlation energy using fewer molecular orbitals, significantly reducing computational cost.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster singles and doubles with perturbative triples [CCSD(T)] provides high accuracy but is computationally expensive.
  • Standard cost reduction methods by excluding molecular orbitals discard valuable correlation energy contributions.

Purpose of the Study:

  • To develop an extended CCSD(T) method that incorporates the effects of inactive molecular orbitals.
  • To improve the efficiency of high-accuracy quantum chemical calculations.

Main Methods:

  • The proposed method extends standard CCSD(T) using a perturbation expansion of the similarity-transformed Hamiltonian.
  • It includes external singles and doubles corrections and a semi-internal triples term.

Main Results:

  • The enhanced method recovered an average of 98% of the total correlation energy using only 30% of molecular orbitals for small molecules with the cc-pCVTZ basis set.
  • Using 72% of molecular orbitals recovered 99.5% of the correlation energy.

Conclusions:

  • The developed method offers a significant reduction in computational cost while retaining a high percentage of the correlation energy.
  • This approach provides a more efficient pathway to accurate CCSD(T) calculations by effectively including inactive orbital contributions.