VIBRATIONAL FREQUENCIES OF H2O AND CO2 FROM CAR-PARRINELLO MOLECULAR-DYNAMICS

Using plane wave basis functions within the local density approximatio n, the Car-Parrinello molecular dynamics scheme has been applied to ev aluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates o f similar quality to standard density functional schemes using gaussia n basis sets. (C) 1998 Elsevier Science B.V.