Software news and updates new parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2

N. Gohaud , Didier Bégué (1) , Clovis Darrigan (1) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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.

Mots clés: Algorithms; Lithium compounds; Molecular vibrations; Organometallics; Quantum theory; Spectroscopy; Anharmonic vibrational calculations; Methyllithium; P_Anhar; Parallel software; Computer software

Domaines: Chimie; Chimie inorganique; Chimie théorique et/ou physique

N. Gohaud, Didier Bégué, Clovis Darrigan, Claude Pouchan. Software news and updates new parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2. Journal of Computational Chemistry, 2005, 26 (7), pp.743-754. ⟨10.1002/jcc.20204⟩. ⟨hal-01549707⟩