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

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

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https://hal.science/hal-01549707

Soumis le : jeudi 29 juin 2017-09:45:56

Dernière modification le : jeudi 11 avril 2024-13:08:15

Dates et versions

hal-01549707 , version 1 (29-06-2017)

Identifiants

HAL Id : hal-01549707 , version 1
DOI : 10.1002/jcc.20204

Citer

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⟩

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