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Can coupled‐cluster methods be used to describe excited states of the building blocks of DNA?
Author(s) -
Szalay Péter G.
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24392
Subject(s) - excited state , cluster (spacecraft) , coupled cluster , dna , physics , chemistry , computer science , computational chemistry , chemical physics , atomic physics , quantum mechanics , molecule , biochemistry , programming language
Recent developments in Coupled‐Cluster (CC) theory of excited states, which allow the application of these expensive methods for nucleobases and even for their complexes, are overviewed. Accuracy of the methods is analyzed and some recent encouraging results summarized. Finally, we speculate about possible directions of future research and how the CC calculations can be extended to the electric properties of DNA, in particular transport properties. © 2013 Wiley Periodicals, Inc.