title: New parallel software (P_Anhar) for anharmonic vibrational calculations: application to (CH(3)Li)(2).
abstract: We present the development of a new parallel computer code (P_Anhar_v1.0) to calculate the vibrational spectrum of medium size molecules using a variational algorithm. The method is applied to the determination of a complete quartic anharmonic force field (B3LYP/cc-pVTZ) for methyllithium, leading to a new interpretation of experimental data.
authors.affiliation: Laboratoire de Chimie Structurale, UMR 5624, FR2606 IPREM, Université de Pau et des Pays de l'Adour, IFR, Rue Jules Ferry, BP27540 64075 PAU Cedex, France.
authors.forename: Neil
authors.initials: N
authors.lastname: Gohaud
authors.forename: Didier
authors.initials: D
authors.lastname: Begue
authors.forename: Clovis
authors.initials: C
authors.lastname: Darrigan
authors.forename: Claude
authors.initials: C
authors.lastname: Pouchan