Document Detail

Communication: Explicitly correlated four-component relativistic second-order Mo̸ller-Plesset perturbation theory.
MedLine Citation:
PMID:  23039576     Owner:  NLM     Status:  In-Data-Review    
We propose explicitly correlated Ansatz for four-component relativistic methods within the framework of the no-pair approximation. Kinetically balanced geminal basis is derived to satisfy the cusp conditions in the non-relativistic limit based on the Lévy-Leblend-like equation. Relativistic variants of strong-orthogonality projection operator (Ansätze 2α and 2β) suitable for practical calculations are introduced by exploiting the orthogonal complement of the large-component basis. A pilot implementation is performed for the second order Mo̸ller-Plesset perturbation theory.
Seiichiro Ten-No; Daisuke Yamaki
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  131101     Citation Subset:  IM    
Graduate School of System Informatics, Department of Computational Sciences, Kobe University, Nada-ku, Kobe 657-8501, Japan.
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