NDDO
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Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. NDDO stands for neglect of diatomic differential overlap. The formalism was first introduced by John Pople and it is now the basis of most successful semiempirical methods. While INDO added all one-centre two electron integrals to the CNDO/2 formalism, NDDO adds all two centre integrals for repulsion between a charge distribution on one centre and a charge distribution on another centre. Otherwise the zero-differential overlap approximation is used. A common software program is MOPAC (Molecular Orbital PACkage). MNDO, or Modified Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Similarly, this method replaced the earlier MINDO method. It is part of the MOPAC program and was developed in the group of Michael Dewar. It is also part of the AMPAC, GAMESS (US), PC GAMESS, GAMESS (UK), GAUSSIAN and CP2K programs. Later, it was essentially replaced by two new methods, PM3 and AM1, which are similar but have different parameterisation methods.
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GarantieWeitere Informationen
- Allgemeine Informationen
- GTIN 09786131050923
- Editor Lambert M. Surhone, Miriam T. Timpledon, Susan F. Marseken
- Größe H220mm x B220mm
- EAN 9786131050923
- Format Fachbuch
- Titel NDDO
- Herausgeber Betascript Publishing
- Anzahl Seiten 88
- Genre Mathematik
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