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Modified regional self-interaction correction method based on the pseudospectral method.
MedLine Citation:
PMID:  20099795     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
A modification of the regional self-interaction correction (RSIC) scheme (Tsuneda et al., J. Comput. Chem. 2003, 24, 1592), pseudospectral RSIC (PSRSIC), is proposed to eliminate the self-interaction errors (SIEs) especially in core regions. PSRSIC reduces the SIEs by substituting the HF exchange energy density calculated with the use of the pseudospectral technique for the exchange energy in the SI-domain region. PSRSIC is combined with the long-range correction (LC) scheme. TDDFT calculations with LC-PSRSIC yield all of the core-, valence-, Rydberg-, and charge-transfer-excitation energies with reasonable accuracy. Core-ionization energies are also well-reproduced by LC-PSRSIC.
Authors:
Ayako Nakata; Takao Tsuneda; Kimihiko Hirao
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  114     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2010 Aug 
Date Detail:
Created Date:  2010-08-19     Completed Date:  2010-12-02     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  8521-8     Citation Subset:  -    
Affiliation:
Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, Saitama 351-0198, Japan.
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