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Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The text illustrates theoretical methods with numerical detail and model calculations. It clarifies what these modeling programs can do, their known pathologies, which ones are suited for specific kinds of projects, and how to reproduce them using the accompanying PC-LOBE bundled software. While elucidating gradient-based molecular structure optimization, the text reviews notable successes and unsolved problems or failures in electronic structure modeling. It also describes the theory and computation of circular dichroism and optical rotation, including magnetically induced optical phenomena. Offering an accessible introduction to computational methods, Electronic Structure Modeling permits users to practice modeling with a full understanding of the algorithms that support their calculations.
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Electronic Structure Modeling: Connections Between Theory and Software
2008, Taylor & Francis Group
in English
0429126735 9780429126734
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3
Electronic structure modeling: connections between theory and software
2008, CRC Press
in English
0849384060 9780849384066
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Electronic Structure Modeling
2008, Taylor and Francis
Electronic resource
in English
0849384079 9780849384073
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Electronic Structure Modeling: Connections Between Theory and Software
May 1, 2008, CRC, CRC Press
Hardcover
in English
0849384060 9780849384066
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Electronic Structure Modeling: Connections Between Theory and Software
2008, Taylor & Francis Group
in English
1281372307 9781281372307
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Feedback?December 14, 2022 | Edited by MARC Bot | import existing book |
July 31, 2019 | Edited by MARC Bot | associate edition with work OL9670572W |
July 22, 2019 | Edited by MARC Bot | remove fake subjects |
December 3, 2010 | Edited by Open Library Bot | Added subjects from MARC records. |
December 11, 2009 | Created by WorkBot | add works page |