
TY  - JOUR
A1  - Burden, FR 
A1  - Hart, BT 
T1  - Small Gaussian basis sets for molecular calculations. II. Effect of basis set size on the calculated wavefunction and a useful GTO basis set
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1973
VL  - 26
IS  - 7
SP  - 1381
EP  - 1393
KW  - 
UR  - https://doi.org/10.1071/CH9731381 
N2  - A quantitative assessment of the importance of basis set variation at the minimal basis level of accuracy has been carried out. A number of basis sets, using Gaussian lobe functions, were tested by calculating the energy and one-electron properties for a number of molecules and the results used to select an optimum sized accurate basis set. This basis set consisted of a five-component 1s-Gaussian type orbital (GTO), a three-component 2s-GTO and a three-component 2p-GTO for each first row atom, and a three-component 1s-GTO for hydrogen. The accuracy of wave functions calculated with the minimal basis sets was very sensitive to changes in the 2p-GTO.     A Gaussian lobe basis set of optimum size for use with large molecules is given. The results of testing this set by calculating several one-electron properties for ten molecules, together with confidence limits, are also presented. 
ER  -

