New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH 3 Li) 2 | Zendy

Gohaud Neil | Zendy; Begue Didier | Zendy; Darrigan Clovis | Zendy; Pouchan Claude | Zendy

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

Author(s) -

Gohaud Neil,

Begue Didier,

Darrigan Clovis,

Pouchan Claude

Publication year - 2005

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.20204

Subject(s) - anharmonicity , computational chemistry , software , chemistry , atomic physics , physics , materials science , computer science , quantum mechanics , programming language

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

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