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Completeness-optimized basis sets: Application to ground-state electron momentum densities.
MedLine Citation:
PMID:  22979848     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
In the current work we apply the completeness-optimization paradigm [P. Manninen and J. Vaara, J. Comput. Chem. 27, 434 (2006)] to investigate the basis set convergence of the moments of the ground-state electron momentum density at the self-consistent field level of theory. We present a black-box completeness-optimization algorithm that can be used to generate computationally efficient basis sets for computing any property at any level of theory. We show that the complete basis set (CBS) limit of the moments of the electron momentum density can be reached more cost effectively using completeness-optimized basis sets than using conventional, energy-optimized Gaussian basis sets. By using the established CBS limits, we generate a series of smaller basis sets which can be used to systematically approach the CBS and to perform calculations on larger, experimentally interesting systems.
Authors:
Jussi Lehtola; Pekka Manninen; Mikko Hakala; Keijo Hämäläinen
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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 Sep 
Date Detail:
Created Date:  2012-9-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  104105     Citation Subset:  -    
Affiliation:
Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 University of Helsinki, Finland.
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