Organizing atomic partial charges into a database

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311+G(2d,p) wavefuntions. The MP2/6-31G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calculated at HF/6-31G(d) or HF/6-311+G(2d,p) levels of theory. Gaussian 3 or G3SX [Curtiss L.A.; Redfern, P.C.; Raghavachari, K.; Pople, J.A. J.Chem. Phys. 114 (2001) 108.] composite enegies with experimental, zero point vibration energy, or thermal corrections are included. The database is used to obtain atomic correction parameters of Rapid Estimation of Basis set Error and Correlation Energy from Partial charges method [S. Kristyan, A. Ruzsinszky, G.I. Csonka, Theoret. Chem. Acc. 106 (2001) 319 and 404]. An XML database structure is also suggested. (C) 2002 Published by Elsevier Science B.V.