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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
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