New parallel software (P_Anhar) for anharmonic vibrational calculations:: Application to (CH3Li)2

被引：54

作者：

Gohaud, N ^{[1
]}

Begue, D ^{[1
]}

Darrigan, C ^{[1
]}

Pouchan, C ^{[1
]}

机构：

[1] Univ Pau & Pays Adour, Lab Chim Struct, UMR 5624, FR2606 IPREM,IFR, F-64075 Pau, France

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2005年 / 26卷 / 07期

关键词：

parallel software; P_Anhar; anharmonic vibrational calculations;

D O I：

10.1002/jcc.20204

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (c) 2005 Wiley Periodicals, Inc.

引用

页码：743 / 754

页数：12

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