Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

摘要

The 3D restricted interaction site model (3D-RISM) in combination with the density functional theory (DFT) method was implemented in the Amsterdam density functional program (ADF). This allows to calculate the molecular properties of solute in molecular liquid with high level of accuracy comparable with simulations but with less computational cost. The expressions for first derivatives of the free energy with respect to the solute nuclear coordinates were obtained. As a result the analysis of the potential energy surface (PES), such as the modeling of nanosupported catalytic reactions or calculation of infrared spectra, is possible.