Abstract
A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties in solution was discussed. The model combined a classical (MM) description of the discrete solvent molecules with a time-dependent density functional theory (QM) description of solute molecule. It was found that accurate results in agreement with correlated wave function results were obtained using xc-potentials with the correct asymptotic behavior.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3800-3809 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 119 |
| Issue number | 7 |
| DOIs | |
| State | Published - Aug 15 2003 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry