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.
|Number of pages||6|
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 19 Feb 1998|
- Ab initio
- Molecular dynamics
- Plane wave basis function
- Vibrational frequencies