ISSN:
1432-2234
Keywords:
Gaussian basis sets
;
high-quality
;
Fourth-row atoms
;
Triple-zeta valence distribution
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Energy-optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed; (24s 16p 10d) and (26s 16p 10d) sets which we expand to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284μE H above the numerical Hartree-Fock energies.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113252
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