Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method.
J Chem Phys
; 157(23): 231001, 2022 Dec 21.
Article
em En
| MEDLINE
| ID: mdl-36550057
Fast parameterized methods such as density-functional tight-binding (DFTB) facilitate realistic calculations of large molecular systems, which can be accelerated by the fragment molecular orbital (FMO) method. Fragmentation facilitates interaction analyses between functional parts of molecular systems. In addition to DFTB, other parameterized methods combined with FMO are also described. Applications of FMO methods to biochemical and inorganic systems are reviewed.
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01-internacional
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MEDLINE
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En
Ano de publicação:
2022
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Article