• 量子化學半經驗方法的縮寫和全稱對照

    量子化學半經驗方法的縮寫和全稱對照
    文/Sobereva @北京科音   2008-Dec-28

    ZDO=Zero Differential Overlap(非方法名,為半經驗方法常用的近似)
    FE MO=Free-electron Molecular Orbital Method
    HMO=Huckel Molecular Orbital Method
    EHMO=Extended Huckel Molecular Orbital Method(or Extended Huckel Theory)
    EHMO-ASED=Extended Hückel Molecular Orbital and Atom Superposition and Electron Delocalization
    PPP=Pariser-Parr-Pople method
    CNDO(include CNDO/1,CNDO/2)=Complete Neglect of Differential Overlap (Version 1/2)
    CNDO/S=CNDO parametrized for spectra (including correlation)
    INDO=Intermediate Neglect of Differential Overlap
    SINDO(new version=SINDO/1)=Symmetric Orthogonalised INDO
    SPINDO=Spectroscopic Potentials adjusted INDO
    MINDO(/1,/2,/3)=Modified Intermediate Neglect of Differential Overlap (Version 1(=MINDO),2,3)
    ZINDO=Zerner's Intermediate Neglect of Differential Overlap
    注:ZINDO=INDO/S,由Zerner等人開發的,因為INDO/S用在出名的ZINDO程序中,所以被稱為ZINDO,準確來講叫ZINDO/S,專做激發態,ZINDO-1是做基態的
    NDDO=Neglect of Diatomic Differential Overlap
    MNDO=MNDDO=Modified Neglect of Differential Overlap
    MNDO/d=based on MNDO, adds d functions
    MNDOC=MNDO including correlation
    PNDO=PNDDO=Partial Neglect of Diatomic Differential Overlap
    PRDDO(and /M,/M/FCP,/M/NQ)=Partial Retention of Diatomic Differential Overlap
    LNDO/S=Local Neglect of Differential Overlap (including correlation)
    IRDO=Intermediate Retention of Differential Overlap
    AM1=Austin Model 1
    SAM1=SemiChem Austin Model 1 (or Semi-Ab-initio Model 1), Andy Holder's extension of AM1 in Ampac by the addition of d-orbitals in the Hamiltonian(SAM1d)
    PM3/4/5/6=Parameterized Model number 3/4/5/6  (PM4/5未公開)
    PM3(TM)=PM3 for transition-metal
    PDDG-PM3 & PDDG-MNDO=Pairwise Distance Directed Gaussian PM3/MNDO
    RM1=Recife Model 1 http://www.rm1.sparkle.pro.br
    OM1/2/3=Orthogonalization Models 1/2/3
    OMx-D=Orthogonalization Models x with an empirical dispersion term
    TNDO=Typed Neglect of Differential Overlap
    注:TNDO是在hyperchem中引入的,特點是適合計算與磁相關的屬性,比如磁場屏蔽效果。第1版和第2版分別叫做TNDO/1,TNDO/2。一般的半經驗法都是把原子按照元素來區分,一個原子只有一種類型。在TNDO中,不同環境下的原子除了元素屬性外,還有化學環境的屬性,比如sp2與sp3的就不同,脂肪鏈中的C與芳香環中的不同。TNDO/1基于CNDO,TNDO/2基于INDO。詳見Hyperchem 7手冊p227
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