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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 743–754, 2005