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Contracted GTOs general contraction

There are two different ways of contracting a set of primitive GTOs to a set of contracted GTOs segmented and general contraction. Segmented contraction is the... [Pg.157]

In reference [19] a General Gaussian Product Theorem is described, which allows us to obtain a convenient algorithm in order to contract the exponential part of each of the GTO functions involved... [Pg.309]

Let us see how we may generate a segmented basis set from the primitive functions in Table 8.2. We would like to combine these functions into a smaller set of contracted GTOs that reproduces as accurately as possible the Hartree-Fock orbitals and which at the same time has the flexibility to describe the changes that occur in the valence region upon formation of chemical bonds. Clearly, some compromises must be made since an accurate representation of the Hartree-Fock orbitals requires the use of generally contracted GTOs. [Pg.295]


See other pages where Contracted GTOs general contraction is mentioned: [Pg.163]    [Pg.229]    [Pg.274]    [Pg.214]    [Pg.86]    [Pg.88]    [Pg.89]    [Pg.163]    [Pg.705]    [Pg.201]    [Pg.208]    [Pg.198]    [Pg.436]    [Pg.52]    [Pg.3]    [Pg.311]    [Pg.348]    [Pg.338]    [Pg.339]   
See also in sourсe #XX -- [ Pg.294 , Pg.338 ]




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