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Ab initio, density functional theory, and semi-empirical calculations.
MedLine Citation:
PMID:  23034743     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
This chapter introduces the theory and applications of commonly used methods of electronic structure calculation, with particular emphasis on methods applicable for modelling biomolecular systems. This chapter is sectioned as follows. We start by presenting ab initio methods, followed by a treatment of density functional theory (DFT) and some recent advances in semi-empirical methods. Treatment of excited states as well as basis sets are also presented.
Authors:
Mikael P Johansson; Ville R I Kaila; Dage Sundholm
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Methods in molecular biology (Clifton, N.J.)     Volume:  924     ISSN:  1940-6029     ISO Abbreviation:  Methods Mol. Biol.     Publication Date:  2013  
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9214969     Medline TA:  Methods Mol Biol     Country:  United States    
Other Details:
Languages:  eng     Pagination:  3-27     Citation Subset:  IM    
Affiliation:
Department of Chemistry, University of Helsinki, Helsinki, Finland.
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