Transcorrelated coupled cluster methods. II. Molecular systems

Abstract

We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at the level of singles and doubles excitations. Our results show that already with the cc-pVTZ basis the transcorrelated distinguishable cluster method gets close to complete basis limit and near full configuration interaction quality values for relative energies of over thirty atoms and molecules. To gauge the performance in different correlation regimes we also investigate the breaking of the nitrogen molecule with transcorrelated coupled cluster methods. Numerical evidence is presented to further justify an efficient way to incorporate the major effects coming from the three-body integrals without explicitly introducing them into the amplitude equations.

arXiv commentpeer-reviewed and accepted manuscript (J. Chem. Phys.)

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Cited by in corpus (8)

• Optimizing Jastrow factors for the transcorrelated method
• xTC: An efficient treatment of three-body interactions in transcorrelated methods
• Orbital optimisation in xTC transcorrelated methods
• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• Compactification of Determinant Expansions via Transcorrelation
• Transcorrelated Theory with Pseudopotentials
• Non-iterative Triples for Transcorrelated Coupled Cluster Theory
• Two Determinant Distinguishable Cluster