We have implemented the polarizable continuum model for solute-solvent interactions into a plane-wave (PW) Car-Parrinello code. A comparison between PW and Gaussian-type orbitals (GTO) basis sets implementations, concerning solvation energies and dipole moments of a number of small systems, is reported. All the computations have been performed using the BPW91 exchange-correlation functional. GTO calculation has been performed using the 6-311G(d,p) basis set for geometry optimizations, and the aug-cc-pVTZ basis for energies and dipole moments. PW calculations were carried out on the Gaussian optimized geometries, up to an energy cutoff of 30 Ry. Excellent agreement between PW and GTO calculations is obtained, with average deviations of solute-solvent interaction energies lower than 0.5 kcal/mol.
A plane wave implementation of the polarizable continuum model
F De Angelis;A Sgamellotti;
2000
Abstract
We have implemented the polarizable continuum model for solute-solvent interactions into a plane-wave (PW) Car-Parrinello code. A comparison between PW and Gaussian-type orbitals (GTO) basis sets implementations, concerning solvation energies and dipole moments of a number of small systems, is reported. All the computations have been performed using the BPW91 exchange-correlation functional. GTO calculation has been performed using the 6-311G(d,p) basis set for geometry optimizations, and the aug-cc-pVTZ basis for energies and dipole moments. PW calculations were carried out on the Gaussian optimized geometries, up to an energy cutoff of 30 Ry. Excellent agreement between PW and GTO calculations is obtained, with average deviations of solute-solvent interaction energies lower than 0.5 kcal/mol.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
