Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis

Shen, Hengyuan; Head-Gordon, Martin

doi:10.1021/acs.jpca.4c02364

J. Phys. Chem. A

2024

DOI: 10.1021/acs.jpca.4c02364

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Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis

Hengyuan Shen,

Martin Head-Gordon

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2024

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Cited by 2 publications

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Uncoupled fragment electric-field response functions: An accelerated model for the polarization energy in energy decomposition analysis of intermolecular interactions

Aldossary,

Shen,

Wang

et al. 2024

Chemical Physics Letters

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Uncoupled fragment electric-field response functions: An accelerated model for the polarization energy in energy decomposition analysis of intermolecular interactions

Aldossary,

Shen,

Wang

et al. 2024

Chemical Physics Letters

View full text Add to dashboard Cite

Kohn–Sham fragment energy decomposition analysis

Giovannini

2024

The Journal of Chemical Physics

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We introduce the concept of Kohn–Sham fragment localized molecular orbitals (KS-FLMOs), which are Kohn–Sham molecular orbitals (MOs) localized in specific fragments constituting a generic molecular system. In detail, we minimize the local electronic energies of various fragments, while maximizing the repulsion between them, resulting in the effective localization of the MOs. We use the developed KS-FLMOs to propose a novel energy decomposition analysis, which we name Kohn–Sham fragment energy decomposition analysis, which allows for rationalizing the main non-covalent interactions occurring in interacting systems both in vacuo and in solution, providing physical insights into non-covalent interactions. The method is validated against state-of-the-art energy decomposition analysis techniques and with high-level calculations.

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Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis

Cited by 2 publications

References 54 publications

Uncoupled fragment electric-field response functions: An accelerated model for the polarization energy in energy decomposition analysis of intermolecular interactions

Uncoupled fragment electric-field response functions: An accelerated model for the polarization energy in energy decomposition analysis of intermolecular interactions

Kohn–Sham fragment energy decomposition analysis

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