MLGAUSS

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最新版本: 
3.0
评分: 
3

简介  
MLGAUSS程序是一套用PERL写的脚本,它使用Gaussian 03的结构优化子程序和电子结构子程序,进行结构优化、单点能、梯度和Hessians计算。方法包括标度全关联方法第三版(SAC/3)、九种不同的多因子关联方法(MCCM)和十六种多因子外推DFT方法。
MCCM包括一套MCCM/3的四种方法(MC-CO/3,MC-UT/3,MC-QCISD/3,MCG3/3),BMC-QCISD,BMC-CCSD,BMC-CCSD-C,G3SX(MP3)和G3SX方法。多因子外推DFT方法包括MC3BB,MC3MPW,MC3MPWB,MC3TS,MCCO-MPW,MCCO-MPWB,MCCO-TS,MCUT-MPW,MCUT-MPWB,MCUT-TS,MCQCISD-MPW,MCQCISD-MPWB,MCQCISD-TS,MCG3-MPW,MCG3-MPWB,MCG3-TS,和MP2-IB。