✦ LIBER ✦
New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2
✍ Scribed by Neil Gohaud; Didier Begue; Clovis Darrigan; Claude Pouchan
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 169 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
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