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The Sensitivity of B3LYP Atomization Energies to the Basis Set and a Comparison of the Basis Set Requirements for CCSD(T) and B3LYP

Authors :
Bauschlicher, Charles W., Jr
Partridge, Harry
Langhoff, Stephen R
Publication Year :
1995
Publisher :
United States: NASA Center for Aerospace Information (CASI), 1995.

Abstract

The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-311 + G(3df) basis set is found to yield superior results to those obtained using the augmented - 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.

Details

Language :
English
Database :
NASA Technical Reports
Notes :
RTOP 232-01-04
Publication Type :
Report
Accession number :
edsnas.20020017522
Document Type :
Report