## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical selfβconsistent reaction field (QMβSCRF) and classical methods. In particular, QMβSCRF computations have been performed using the dispersio
Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
β Scribed by Amovilli, Claudio; Mennucci, Benedetta
- Book ID
- 120412943
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 188 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a continuous distribution of the solvent, without introducing additional assumptions (e.g., local isotropy in the solvent distribution). T
The self-consistent crystal field method to address the structures and lattice energies of molecular crystals reported recently, is complemented by Pauli repulsion and dispersion interaction descriptions. The ad hoc Pauli repulsion description contains a parameter that can be fitted to accurate ab i
## Abstract A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solv