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  • explicitly correlated wave function  (1)
  • Wiley-Blackwell  (1)
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    ISSN: 0020-7608
    Keywords: Hylleraas-CI ; Be atom ; explicitly correlated wave function ; ground-state energy ; double-linked basis set ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hylleraas-configuration interaction (CI) calculations have been carried out with double-linked basis sets for the Be atom. Our best upper bound for the 1S ground state is E0 = -14.6673547Eh. Furthermore, upper bounds for the two lowest excited 1S states have been calculated.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 241-247, 1998
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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