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Semi- Empirical Quantum Chemistry Method
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Geliefert zwischen Mi., 11.02.2026 und Do., 12.02.2026
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High Quality Content by WIKIPEDIA articles! Semi-empirical quantum chemistry methods are based on the Hartree-Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree-Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree-Fock calculations, some pieces of information (such as two-elecron integrals) are sometimes approximated or completely omitted. In order to correct for this loss, semi-empirical methods are parametrized, that is their results are fitted by a set of parameters, normally in such a way as to produce results that best agree with experimental data, but sometimes to agree with ab initio results.
Weitere Informationen
- Allgemeine Informationen
- GTIN 09786131056642
- Editor Lambert M. Surhone, Miriam T. Timpledon, Susan F. Marseken
- Genre Chemie
- EAN 9786131056642
- Format Fachbuch
- Titel Semi- Empirical Quantum Chemistry Method
- Herausgeber Betascript Publishing
- Anzahl Seiten 64
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