EFP for Solvated Species
Q-Chem offers many methods for treating complex systems such as molecules in solutions, proteins, polymers, molecular clusters, etc.
Implicit solvation models
SM8, SM12, SMD, COSMO, C-PCM, SS(V)PE, IEF-PCM, CMIRS, and more
Intrinsically smooth discretization of the solute/continuum interface
Poisson equation solver for anisotropic dielectric boundary conditions
Effective fragment potential (EFP) for modeling explicit solvent with polarizable embedding
Built-in library of effective fragments and user-defined potentials
Available for DFT and wave function-based ground and excited state methods
Fragmented EFP scheme for macromolecules
Stand-alone QM/MM capabilities
Available for ground- or excited-state QM treatments
“Yin-Yang atom” approach to defining the QM/MM boundary
Integration with PCM models (QC/MM/PCM)
Many-body expansion for incorporating solvent at a QM level
Interface to CHARMM and GROMACS
Density embedding methods
Projected-based density embedding for DFT-in-DFT or WFT-in-DFT
Frozen-Density embedding (FDE) and polarizable embedding (PE via EFP) for Algebraic Diagrammatic Construction (ADC) scheme
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