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Bickleys Central-Difference Formulae

The last step carried out for all grid points yields the combined result [Pg.666]

As a result, we obtain a matrix representation for the differential operator. Note that the differentiation of/(s ) at the upper boundary would require an asymptotic correction in order to preserve the overall numerical accuracy. [Pg.666]

B3LYP Becke s three-parameter hybrid density ftmctional [Pg.667]

CASSCF complete-active-space self-consistent field [Pg.667]

CASPT2 complete-active-space 2nd-order perturbation theory [Pg.667]

M-point Bickley central-difference formula with sufficiently high n may guarantee sufficient accuracy even in cases where relativistic effects on the gradient are negligible. [Pg.501]

See other pages where Bickleys Central-Difference Formulae is mentioned: [Pg.665]    [Pg.665]   


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