Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Valérie Wathelet, Benoît Champagne, David H. Mosley, Éric A. Perpète, Jean-Marie André

Research output: Contribution to journalArticlepeer-review

Abstract

Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

Original languageEnglish
Pages (from-to)95-100
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume425
Issue number1-2
Publication statusPublished - 19 Feb 1998

Keywords

  • Ab initio
  • DFT
  • Molecular dynamics
  • Plane wave basis function
  • Vibrational frequencies

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