New parallel software (P_Anhar) for anharmonic vibrational calculations: application to (CH(3)Li)(2).

J Comput Chem

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.

Published: May 2005

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.

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http://dx.doi.org/10.1002/jcc.20204DOI Listing

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