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Record Nr. |
UNINA9910818457103321 |
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Titolo |
Reviews in computational chemistry / / editors, Kenny B. Lipkowitz, Donald B. Boyd |
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Pubbl/distr/stampa |
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New York : , : Wiley-VCH, , 1990 |
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ISBN |
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1-282-30847-5 |
9786612308475 |
0-470-12578-0 |
0-470-12605-1 |
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Descrizione fisica |
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1 online resource (443 pages) : illustrations |
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Collana |
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Reviews in computational chemistry ; ; 1 |
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Altri autori (Persone) |
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LipkowitzKenny B |
BoydDonald B |
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Disciplina |
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Soggetti |
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Chemistry - Data processing |
Chemistry - Mathematics |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and indexes. |
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Nota di contenuto |
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Reviews in Computational Chemistry; Contents; Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions; Introduction; Some Terminology; Gaussian Compared to Exponential Functions; Contracted Gaussians; Polarization Functions; Complete Sets; The Basis Set Superposition Error; Choosing a Basis Set; Molecular Geometries; Energy Differences; One-Electron Properties; In-Depth Discussion; Sources of Gaussian Primitives and Contraction Coefficients; Even-Tempered Gaussians; Well-Tempered Gaussians; MINI-i, MIDI-i and MAXI-i etc.; Still Others; Atomic Natural Orbitals |
Functions for Augmenting Basis Sets; Weak Interactions; Conclusion; References; Semiempirical Molecular Orbital Methods; Introduction; History of Semiempirical Methods; Complete Neglect of Differential Overlap; Complete Neglect of Differential Overlap Version 2; Intermediate Neglect of Differential Overlap; Neglect of Diatomic Differential Overlap (NDDO); Modified Neglect of Diatomic Overlap; Austin Model 1; Parametric Method Number 3; Self-consistent Field Convergers; Strong and Weak Points of NDDO Semiempirical Methods; |
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