A plane wave implementation of the polarizable continuum model (Articolo in rivista)

Type
Label
  • A plane wave implementation of the polarizable continuum model (Articolo in rivista) (literal)
Anno
  • 2000-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/S0009-2614(00)00952-0 (literal)
Alternative label
  • F De Angelis, A Sgamellotti, M Cossi, N Rega, V Barone (2000)
    A plane wave implementation of the polarizable continuum model
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • F De Angelis, A Sgamellotti, M Cossi, N Rega, V Barone (literal)
Pagina inizio
  • 302 (literal)
Pagina fine
  • 309 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.sciencedirect.com/science/article/pii/S0009261400009520 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 328 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 3 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • F De Angelis, A Sgamellotti: Dipartimento di Chimica e Centro di Studio CNR per il Calcolo Intensivo in Scienze Molecolari, Università di Perugia, via Elce di Sotto 8, I-06123 Perugia, Italy M Cossi, N Rega, V Barone:Dipartimento di Chimica, Università Federico II, via Mezzocannone 4, I-80134 Napoli, Italy (literal)
Titolo
  • A plane wave implementation of the polarizable continuum model (literal)
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. (literal)
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