New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- Journal of computational chemistry
دوره 26 7 شماره
صفحات -
تاریخ انتشار 2005