Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction.
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Summary
The dispersion terms are evaluated with the perturbation theory based on the locally projected molecular orbitals and the evaluated binding energies for the predominantly dispersion-bound systems, such as rare gas dimers and halogen bonded clusters, agree with those of the reference calculations.
- Type
- article
- Published
- 2011-09-01
- Cited by
- 15
- References
- 57
- OpenAlex
- https://openalex.org/W1973822187
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:37576615
Keywords
Counterpoise, Basis set, Excited state, Binding energy, Chemistry
References
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- Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms
- Efficient calculation of coupled Kohn-Sham dynamic susceptibility functions and dispersion energies with density fitting
- Localizability of dynamic electron correlation
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- Intermolecular forces from asymptotically corrected density functional description of monomers
- An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential
- Fast electron correlation methods for molecular clusters without basis set superposition errors.
- Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.
- Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)
- Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.
- An efficient self-consistent field method for large systems of weakly interacting components.
- Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory
- General atomic and molecular electronic structure system
- Ultra‐high accuracy calculations for hydrogen molecule and helium dimer
Cited by
- Potential Energy Curves and Associated Line Shape of Alkali-Metal and Noble-Gas Interactions
- An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method
- Cooperative roles of charge transfer and dispersion terms in hydrogen-bonded networks of (H2O)n, n = 6, 11, and 16.
- M + Ng potential energy curves including spin-orbit coupling for M = K, Rb, Cs and Ng = He, Ne, Ar.
- Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms.
- Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.
- Multidimensional local mode calculations for the vibrational spectra of OH(-)(H2O)2 and OH(-)(H2O)2·Ar.
- Energy analysis of weak electron-donor-acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms.
- Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions.
- Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24.
- Hydrogen-Bonded Networks in Hydride Water Clusters, F-(H2O)n and Cl-(H2O)n: Cubic Form of F-(H2O)7 and Cl-(H2O)7.
- Analyzing Interactions with the Fragment Molecular Orbital Method.
- Stereoelectronic Effects in Stabilizing Protein–N-Glycan Interactions Revealed by Experiment and Machine Learning
- Hydroxymethyl-Functionalized Polymer Nanospheres with a Hollow Mesopore Structure for Efficient Acteoside Adsorption
- Is Counterpoise Method a Proper Procedure for Evaluating the Dispersion Energy?
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