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141222 ||| eng |
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|a 0125696825
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| 020 |
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|a 9780125696821
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| 100 |
1 |
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|a Quinn, Charles M.
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| 245 |
0 |
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|a Computational quantum chemistry
|h [electronic resource]
|h Elektronische Ressource
|b an interactive guide to basis set theory
|c Charles M. Quinn
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| 260 |
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|a San Diego, Calif.
|b Academic Press
|c c2002, 2002
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| 300 |
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|a online resource (viii, 237 p.)
|b col. ill
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| 505 |
0 |
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|a Includes bibliographical references (p. [229]-230) and index
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| 505 |
0 |
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|a numerical solutions -- The helium atom and the self-consistent field -- One- and two-electron diatoms
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| 653 |
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|a Quantum chemistry / Data processing
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| 653 |
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|a Gaussian basis sets (Quantum mechanics)
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| 653 |
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|a Quantum chemistry / Data processing / fast / (OCoLC)fst01085088
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| 653 |
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|a Gaussian basis sets (Quantum mechanics) / fast / (OCoLC)fst00939015
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| 041 |
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7 |
|a eng
|2 ISO 639-2
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| 989 |
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|b ESD
|a Elsevier ScienceDirect eBooks
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| 856 |
4 |
0 |
|u http://www.sciencedirect.com/science/book/9780125696821
|x Verlag
|3 Volltext
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| 082 |
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|a 541.2/8/0285
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| 520 |
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|a Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses
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