量子化学半经验方法的缩写和全称对照

量子化学半经验方法的缩写和全称对照
文/Sobereva   2008-Dec-28

ZDO=Zero Differential Overlap(非方法名,为半经验方法常用的近似)
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等人开发的,因为INDO/S用在出名的ZINDO程序中,所以被称为ZINDO,准确来讲叫ZINDO/S,专做激发态,ZINDO-1是做基态的
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未公开)
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,特点是适合计算与磁相关的属性,比如磁场屏蔽效果。第1版和第2版分别叫做TNDO/1,TNDO/2。一般的半经验法都是把原子按照元素来区分,一个原子只有一种类型。在TNDO中,不同环境下的原子除了元素属性外,还有化学环境的属性,比如sp2与sp3的就不同,脂肪链中的C与芳香环中的不同。TNDO/1基于CNDO,TNDO/2基于INDO。详见Hyperchem 7手册p227

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