New parallel software (P_Anhar) for anharmonic vibrational calculations: application to (CH(3)Li)(2).
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.
Gohaud
Neil
N
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.
Begue
Didier
D
Darrigan
Clovis
C
Pouchan
Claude
C