GAMESSPLUS

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作者或出品公司: 
不详
最新版本: 
2010
评分: 
4

简介  

GAMESSPLUS是把与GHO-AIHF组合的QM/MM、CM2和CM3电荷模型、SM5.42R,SM5.42,SM5.43R和SM5.43溶剂模型结合到GAMESS代码中的模块。GAMESSPLUS以前称为GAMESOL。

GAMESSPLUS给GAMESS添加了以下功能:
  1. QM/MM结合广义杂化轨道(GHO)边界处理(执行GHO计算需要安装CHARMM)
  2. Löwdin局域原子电荷用于气相和液相计算
  3. 重新分布Löwdin布居分析(RLPA)局域原子电荷用于气相和液相计算
  4. CM2 Class IV电荷用于气相和液相计算
  5. CM3 Class IV电荷用于气相和液相计算
  6. 使用Löwdin,RLPA,CM2或CM3局域原子电荷的广义Born静电溶剂模型
  7. SM5.42R,SM5.42,SM5.43R和SM5.43溶剂模型
  8. NDDO-SRP方法
  9. Li原子的PM3参数
  10.B3LYP杂化密度泛函
  11.用SM5.42R或SM5.43R溶剂模型计算溶解度的工具程序。