Abstract
A new method, LoProp, which makes is possible to partition properties like dipole moments and polarizabilities into atomic and interatomic contributions was presented. The localized properties have the same convergence behavior as the corresponding molecular properties with the basis sets. Transferability of the methyl properties in the alkane series and also of the C, H, CC, CH properties in the benzene, napthalene, and anthracene series was demonstrated.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4494-4500 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 121 |
| Issue number | 10 |
| DOIs | |
| State | Published - Sep 8 2004 |