Chemistry Reference
In-Depth Information
Figure 8
Errors relative to the MP2 CBS limit
D
e
for (H
2
O)
2
using data from Ref. 118.
noted the opposite trend for benzene dimer interaction energies, and they
report that the CP-corrected values converge to the CBS limit more rapidly
than the uncorrected ones.
135
The data in Figure 9 demonstrate nicely why BSSE should not be used to
judge the quality of a particular
D
e
. The CP-corrected haug-cc-pVTZ
D
e
Figure 9
Errors relative to the MP2 CBS limit
D
e
for (H
2
O)
3
usingdatafromthiswork
and Ref. 119. The errors with the double-
basis sets are so large that they have been
omitted.
