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A handbook of computational chemistry : a practical guide to chemical structure and energy calculations

Author: Tim Clark
Publisher: New York : Wiley, ©1985.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.
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Additional Physical Format: Online version:
Clark, Tim, 1949-
Handbook of computational chemistry.
New York : Wiley, ©1985
(OCoLC)624459845
Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Tim Clark
ISBN: 0471882119 9780471882114
OCLC Number: 11519331
Notes: "A Wiley-Interscience publication."
Description: x, 332 pages : illustrations ; 24 cm
Contents: Machine derived contents note: Chapter 1. Chemical Calculations --
1.1. Introduction --
1.2. The Program --
Chapter 2. Molecular Mechanics --
2.1. Introduction --
2.2. Applications and Parametrization --
2.3. The MMP2 Program: Input and Output Examples --
References --
Chapter 3. Molecular Orbital Theory --
3.1. Introduction --
3.2. How the Programs Work --
3.3. Geometries: The Z-Matrix --
3.4. Geometry Optimization --
3.5. Potential Surfaces --
3.6. Qualitative Molecular Orbital Theory --
3.7. Literature --
References --
Chapter 4. Semiempirical Methods --
4.1. Semiempirical Molecular Orbital Theory --
4.2. Mindo/3 --
4.3. Mndo --
4.4. MOPAC Input and Output --
4.5. MINDO/3 and MNDO Subject Index --
References --
Chapter 5. Ab Initio Methods --
5.1. Ab Initio Molecular Orbital Theory --
5.2. The GAUSSIAN Programs --
5.3. GAUSSIAN82 Input and Output Examples --
5.4. Electron Correlation --
References --
Appendixes --
A. MOPAC Z-Matrices for Chapter 3 --
B. Other Useful Programs --
C. Bond Length Tables --
Index.
Responsibility: Tim Clark.
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Abstract:

Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.  Read more...

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<http:\/\/dewey.info\/class\/541.22\/e19\/<\/a>>\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/computers<\/a>> # computers<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"computers<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/elektronenbanen<\/a>> # Elektronenbanen<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Elektronenbanen<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/gegevensverwerking<\/a>> # gegevensverwerking<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"gegevensverwerking<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/machines<\/a>> # machines<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"machines<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/microcomputers<\/a>> # microcomputers<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"microcomputers<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/minicomputers<\/a>> # minicomputers<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"minicomputers<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/mo_theorie<\/a>> # MO-Theorie<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"MO-Theorie<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/molecular_structure_computer_programs<\/a>> # Molecular structure--Computer programs<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:hasPart<\/a> <http:\/\/id.loc.gov\/authorities\/subjects\/sh85086594<\/a>> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Molecular structure--Computer programs<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/molekulstruktur<\/a>> # Molek\u00FClstruktur<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Molek\u00FClstruktur<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/programm<\/a>> # Programm<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Programm<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/structure_moleculaire_logiciels<\/a>> # Structure mol\u00E9culaire--Logiciels<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Structure mol\u00E9culaire--Logiciels<\/span>\"@fr<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Structure mol\u00E9culaire--Logiciels<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/836693914#Topic\/strukturaufklarung<\/a>> # Strukturaufkl\u00E4rung<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Strukturaufkl\u00E4rung<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/viaf.org\/viaf\/76486383<\/a>> # Tim Clark<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Person<\/a> ;\u00A0\u00A0\u00A0\nschema:birthDate<\/a> \"1949<\/span>\" ;\u00A0\u00A0\u00A0\nschema:familyName<\/a> \"Clark<\/span>\" ;\u00A0\u00A0\u00A0\nschema:givenName<\/a> \"Tim<\/span>\" ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Tim Clark<\/span>\" ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/www.worldcat.org\/oclc\/624459845<\/a>>\u00A0\u00A0\u00A0\u00A0a \nschema:CreativeWork<\/a> ;\u00A0\u00A0\u00A0\nrdfs:label<\/a> \"Handbook of computational chemistry.<\/span>\" ;\u00A0\u00A0\u00A0\nschema:description<\/a> \"Online version:<\/span>\" ;\u00A0\u00A0\u00A0\nschema:isSimilarTo<\/a> <http:\/\/www.worldcat.org\/oclc\/11519331<\/a>> ; # A handbook of computational chemistry : a practical guide to chemical structure and energy calculations<\/span>\n\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/www.worldcat.org\/title\/-\/oclc\/11519331<\/a>>\u00A0\u00A0\u00A0\u00A0a \ngenont:InformationResource<\/a>, genont:ContentTypeGenericResource<\/a> ;\u00A0\u00A0\u00A0\nschema:about<\/a> <http:\/\/www.worldcat.org\/oclc\/11519331<\/a>> ; # A handbook of computational chemistry : a practical guide to chemical structure and energy calculations<\/span>\n\u00A0\u00A0\u00A0\nschema:dateModified<\/a> \"2020-07-28<\/span>\" ;\u00A0\u00A0\u00A0\nvoid:inDataset<\/a> <http:\/\/purl.oclc.org\/dataset\/WorldCat<\/a>> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n