EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

Katharina Bogusławski; Paweł Tecmer

doi:10.1039/d6fd00062b

January 1, 2026Faraday Discussions

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

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Key Points

The research aims to present a new method that improves the accuracy and efficiency of excited-state calculations in quantum chemistry.
Introduced the frozen-pair EOM-CCSD (EOM-fpCCSD) method based on pair coupled-cluster doubles (pCCD) reference.
Computed excited-state properties using the EOM-fpCCSD methodology.
Compared results with traditional EOM-CCSD for various types of excited states.
EOM-fpCCSD demonstrates increased accuracy for doubly excited and charge-transfer states compared to EOM-CCSD.
Lower computational cost is achieved while maintaining similar or improved accuracy in excitation energies.

Implication

Evaluates EOM-fpCCSD's performance for excited states, suggesting it is an efficient alternative.

Abstract

We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with...

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Cite This Study

Bogusławski et al. (2026) studied this question.

synapsesocial.com/papers/6a05677ca550a87e60a1f992 https://doi.org/10.1039/d6fd00062b

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EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

Key Points

Implication

Abstract

Discussion

Cite This Study

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

Key Points

Implication

Abstract

Discussion

Cite This Study

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