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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