A wavefunction model to chemical bonding
نویسندگان
چکیده
In this paper we give a brief survey on some specific aspects of wavefunction model for chemical bonding which are connected to or have been motivated in part by the work late István Mayer and colleagues. After description early models as reflected Mayer's works, naturally leading electron densities, discuss localized molecular orbitals, summarize initiatives applications. The concept Chemical Hamiltonian, introduced Mayer, its extensions classical more advanced connections will be discussed. twofold motivating role development earliest, ab initio level macromolecular linear scaling methods, giving proven “ab quality” protein energy results adjustable density matrix assembler method, other fragment advances also pointed out.
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2021
ISSN: ['1097-461X', '0020-7608']
DOI: https://doi.org/10.1002/qua.26686