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The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP

โœ Scribed by Charles W. Bauschlicher Jr.; Harry Partridge

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
752 KB
Volume
240
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-3 11 +G( 3df) basis set is found to yield superior results to those obtained using the augumented-correlation-consistent valence-polarized triple-zeta set. The atomization energy of SO2 is found to be the most sensitive to basis set and is studied in detail. Including tight d functions is found to be important for obtaining good atomization energies. The results for SO2 are compared with those obtained using the coupled-cluster singles and doubles approach including a perturbational estimate of the triple excitations.

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