Document Detail

Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory.
MedLine Citation:
PMID:  23039578     Owner:  NLM     Status:  Publisher    
The reason for the lack of size extensivity in the valence space in current implementations of internally contracted multireference coupled cluster theories is the procedure used to eliminate redundant components from the cluster operator. We present a simple way to restore full size extensivity by performing this critical step in a basis of excitation operators that are normal ordered with respect to the multiconfigurational reference function.
Matthias Hanauer; Andreas Köhn
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Publication Detail:
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:  2012-10-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  131103     Citation Subset:  -    
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.
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