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Expectation Value-pCCD-Based Methods for Single-Electron Properties.

Rahul Chakraborty1, Somayeh Ahmadkhani1, Julian Świerczyński1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, Toruń 87-100, Poland.

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Summary
This summary is machine-generated.

Expectation-value coupled cluster theory (XCC) efficiently calculates molecular properties using pair-coupled cluster doubles (pCCD) methods. Localized pCCD orbitals are effective for determining one-electron properties in organic molecules.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Molecular modeling

Background:

  • Expectation-value-coupled cluster theory (XCC) provides a computationally efficient route for molecular property evaluation.
  • The application of XCC to cost-effective coupled cluster (CC) models like pair-coupled cluster doubles (pCCD) and its extensions remains underexplored.

Purpose of the Study:

  • To implement and investigate one-electron reduced density matrices within the XCC framework.
  • To assess the performance of XCC combined with pCCD, frozen pair Coupled Cluster (fpCC), and frozen pair linearized Coupled Cluster (fpLCC) for molecular property calculations.

Main Methods:

  • Developed expectation-value-based density matrices directly from cluster amplitudes, bypassing computationally intensive Lambda-equation solutions.
  • Employed pCCD, fpCC, and fpLCC variants for calculating one-electron reduced density matrices.
  • Calculated dipole and quadrupole moments for diverse molecules.

Main Results:

  • Expectation-value-based density matrices offer a computationally cheaper alternative to response CC densities.
  • The pCCD-based XCC approach, particularly with localized pCCD orbitals, demonstrates good accuracy for one-electron properties.
  • Benchmarking against CCSD(T) using both Hartree-Fock canonical and optimized pCCD orbitals validated the findings.

Conclusions:

  • The implemented expectation-value-based density matrix approach is computationally advantageous.
  • Localized pCCD orbitals are recommended for accurate and efficient computation of one-electron properties in organic molecules using pCCD-based XCC methods.