Mission
The mission and goal of the SciDAC partnership is to Implement a suite of methods in the NWChem software suite in order to perform electronically excited-state dynamics in solution and to provide improved capabilities for excited-state dynamics in the gas phase.
Goals
- Multistate complete-active-space second-order perturbation theory including relativistic effects
- State-specific non-equilibrium and equilibrium continuum solvation effects for the computation of excited-state wave functions
- Algorithms for the treatment of electronically nonadiabatic and ultrafast dynamics in both the gas-phase and solution
- Electrostatically embedded multiconfiguration molecular mechanics and molecular mechanics (EE-MCMM/MM) schemes
- Multiscale approaches for the treatment of explicit local solvation environments with embedding to include longer-range solvent effects
- Monte Carlo strategies for efficient conformational sampling of large and flexible chromophores
