Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Modified intermediate neglect differential overlap model

Three versions of Modified Intermediate Neglect of Differential Overlap (MINDO) models exist, MINDO/1, MINDO/2 and MINDO/3. The first two attempts at parameterizing INDO gave quite poor results, but MINDO/3, introduced in 1975, produced the first general purpose quantum chemical method which could successfully... [Pg.84]

There are three modified intermediate neglect of differential overlap (MINDO) methods MINDO/1, MINDO/2, and MINDO/3. The MINDO/3 method is by far the most reliable of these. This method has yielded qualitative results for organic molecules. However its use today has been superseded by that of more accurate methods such as Austin model 1 (AMI) and parameterization method 3 (PM3). MINDO/3 is still sometimes used to obtain an initial guess for ab initio calculations. [Pg.34]

Further approximations of the Hiickel method were removed with the introduction of the complete neglect of differential overlap (CNDO) method, which is a slightly more sophisticated method for dealing with the terms H,k that appear in the secular equations for the coefficients. The introduction of CNDO opened the door to an avalanche of similar but improved methods and their accompanying acronyms, such as intermediate neglect of differential overlap (INDO), modified neglect of differential overlap (MNDO), and the Austin Model 1 (AMI, version 2 of MINDO). Software for all these procedures is now readily available, and reasonably sophisticated calculations can be run even on handheld computers. [Pg.399]


See other pages where Modified intermediate neglect differential overlap model is mentioned: [Pg.263]    [Pg.151]    [Pg.34]    [Pg.22]    [Pg.381]    [Pg.81]    [Pg.28]    [Pg.151]    [Pg.180]    [Pg.369]    [Pg.35]    [Pg.938]    [Pg.260]    [Pg.3]    [Pg.78]    [Pg.75]    [Pg.440]    [Pg.203]    [Pg.5]    [Pg.32]    [Pg.222]    [Pg.81]    [Pg.141]    [Pg.59]    [Pg.615]    [Pg.23]    [Pg.278]    [Pg.136]    [Pg.41]    [Pg.46]    [Pg.60]    [Pg.15]    [Pg.127]    [Pg.205]    [Pg.485]    [Pg.613]   
See also in sourсe #XX -- [ Pg.22 ]




SEARCH



Differential models

Model Modified

Modified intermediate neglect

Modified intermediate neglect differential overlap

Modified neglect

Neglect

Overlap differential

Overlap model

Overlapping models

© 2024 chempedia.info