What question did this study set out to answer?

This research aims to establish analytical gradients for the random-phase approximation with renormalized single excitation corrections.

December 21, 2025Open Access

Analytical gradients of random-phase approximation plus corrections from renormalized single excitations

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Authors

MTMuhammad Nawaz TahirKing Fahd University of Petroleum and Minerals HSHonghui ShangUniversity of Science and Technology of China XRXinguo RenChinese Academy of Sciences

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Implication

Analytical gradients improve molecular geometries and reduce mean absolute error in water clusters using random-phase approximation, indicating enhanced energetics performance.

Key Points

This research aims to establish analytical gradients for the random-phase approximation with renormalized single excitation corrections.
Formulated analytical gradients of the rSE energy with respect to nuclear coordinates
Implemented in an atomic-orbital basis set framework
Applied the methodology to water clusters and the WATER27 test set
Demonstrated performance of RPA+rSE in determining molecular geometries
Found slight overestimation behavior for small covalently bonded molecules strengthened by rSE
Achieved a reduction in mean absolute error from 0.91 kcal/mol to 0.70 kcal/mol using RPA+rSE geometries

Cite This Study

Tahir et al. (2025) studied this question.

synapsesocial.com/papers/69473b64db9c958d0dfca87a https://doi.org/10.48550/arxiv.2505.07357

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Implication

Analytical gradients improve molecular geometries and reduce mean absolute error in water clusters using random-phase approximation, indicating enhanced energetics performance.

Analytical gradients of random-phase approximation plus corrections from renormalized single excitations

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Member takes

Implication

Key Points

Cite This Study

Analytical gradients of random-phase approximation plus corrections from renormalized single excitations

Discussion

Member takes

Implication

Key Points

Cite This Study

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