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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26869
|2 doi
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|a eng
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|a Fedorov, Dmitri G
|e verfasserin
|4 aut
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|a Polarization energies in the fragment molecular orbital method
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|c 2022
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 16.05.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a Using isolated and polarized states of fragments, a method for computing the polarization energies in density functional theory (DFT) and density-functional tight-binding (DFTB) is developed in the framework of the fragment molecular orbital method. For DFTB, the method is extended into the use of periodic boundary conditions (PBC), for which a new component, a periodic self-polarization energy, is derived. The couplings of the polarization to other components in the pair interaction energy analysis (PIEDA) are derived for DFT and DFTB, and compared to Hartree-Fock and second-order Møller-Plesset perturbation theory (MP2). The effect of the self-consistent (DFT) and perturbative (MP2) treatment of the electron correlation on the polarization is discussed. The difference in the polarization in the bulk (PBC) and micro (cluster) solvation is elucidated
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|a Journal Article
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|a DFT
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|a DFTB
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|a FMO
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|a PIEDA
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|a interaction
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 16 vom: 15. Juni, Seite 1094-1103
|w (DE-627)NLM098138448
|x 1096-987X
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|g volume:43
|g year:2022
|g number:16
|g day:15
|g month:06
|g pages:1094-1103
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|u http://dx.doi.org/10.1002/jcc.26869
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