• Parameter Lists
• Slater Integrals
• Training/Test Sets
J. Chem. Phys. 125, 094108 (2006). (accepted version).
University of Western Ontario
Departments of Physics, Applied Mathematics, and Chemistry
London, Ontario, Canada, N6A 5K7
Overall fit percentages for each SQE Method
on the molecular families listed below.
| Family | Method (i) | Method (ii) | Method (iii) | Method (iv) |
|---|---|---|---|---|
| Si-O-H | 12% | 15% | 9.5% | 9.4% |
| Si-C-O-H | 13% | 27% | 12% | 12% |
| C-O-H | 33% | 45% | 12% | 6.8% |
| ALL 41 | 28% | 28% | 13% | 10% |
Click on the name of the molecule to obtain
detailed information about the structure and charges as calculated by
the four Split-Charge equilibration methods.
(ESP charges listed in the tables are the actual quantum chemical ab initio charges.)