Self consistent reaction field properties, interaction

ABSTRACT. The effect of a macroscopic phase (solvent or adsorbent) interacting with a molecule can be taken into account in quantum chemical computations hy means of a self-consistent reaction field approach. The macroscopic phase is represented by a continuum with macroscopic dielectric properties. The molecule undergoes an electric potential arising from the polarization by the molecular charge distribution of the macroscopic pliase. 

Basis Sets Correlation Consistent Sets Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Geometry Optimization 1 Gradient Theory Inter-molecular Interactions by Perturbation Theory Molecular Magnetic Properties NMR Chemical Shift Computation Ab Initio NMR Chemical Shift Computation Structural Applications Self-consistent Reaction Field Methods Spin Contamination. 

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