How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Kaplan, Aaron D.; Shahi, Chandra; Sah, Raj K.; Bhetwal, Pradeep; Kanungo, Bikash; Gavini, Vikram; Perdew, John P.

doi:10.1021/acs.jctc.4c00560

J. Chem. Theory Comput.

2024

DOI: 10.1021/acs.jctc.4c00560

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How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Aaron D. Kaplan,

Chandra Shahi,

Raj K. Sah

et al.

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Ab Initio Simulation of Liquid Water without Artificial High Temperature

Wang,

Tian,

Zhou

2024

J. Chem. Theory Comput.

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Ab Initio Simulation of Liquid Water without Artificial High Temperature

Wang,

Tian,

Zhou

2024

J. Chem. Theory Comput.

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Correcting Dispersion Corrections with Density-Corrected DFT

Lee,

Kim,

Sim

et al. 2024

J. Chem. Theory Comput.

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Almost all empirical parametrizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT (D2C-DFT), a dual-calibration approach that accounts for density delocalization errors when parametrizing dispersion interactions. We simply exclude density-sensitive reactions from the training data. We find a significant reduction in both errors and variation among several semilocal functionals and their global hybrids when tailored dispersion corrections are employed with Hartree–Fock densities.

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How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Cited by 2 publications

References 65 publications

Ab Initio Simulation of Liquid Water without Artificial High Temperature

Ab Initio Simulation of Liquid Water without Artificial High Temperature

Correcting Dispersion Corrections with Density-Corrected DFT

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