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  Semiempirical methods

Thiel, W. (2000). Semiempirical methods. In J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantum Chemistry. Jülich: John von Neumann Institute for Computing.

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 Creators:
Thiel, Walter1, Author           
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1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: Recent methodological advances in semiempirical quantum chemistry and associated algorithmic developments are reviewed. After a brief overview over the current status of established semiempirical methods, the following topics are covered: new general-purpose methods with orthogonalization corrections, MNDO-NMR chemical shifts, analytic derivatives, parallelization of semiempirical codes, and linear scaling vs combined QM/MM approaches.

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Language(s): eng - English
 Dates: 2000-02
 Publication Status: Published in print
 Pages: 23
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 Table of Contents: -
 Rev. Type: Peer
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Title: Modern Methods and Algorithms of Quantum Chemistry
Source Genre: Book
 Creator(s):
Grotendorst, J.1, Editor
Affiliations:
1 John von Neumann Institute for Computing, Jülich, ou_persistent22            
Publ. Info: Jülich : John von Neumann Institute for Computing
Pages: 23 Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISBN: 3-00-005618-1

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Title: NIC Series
Source Genre: Series
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Publ. Info: Jülich : John von Neumann Institute for Computing
Pages: 23 Volume / Issue: 1 Sequence Number: - Start / End Page: 233 - 255 Identifier: -