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Gaussian-type orbitals , trial

Now, instead of solving for the unknown pair. 6 and (P, one solves for the pair, 8 and F . The authors tested the method on the 2p orbital of the hydrogen atom. Using the known eigenvalue of the trial Gaussian type function,... [Pg.267]

Wheeler and collaborators [3], in the context of nuclear physics, showed at that time that the limit in the variational procedure potential itself was not reached. Indeed, the Rayleigh-Ritz (RR) variational scheme teaches us how to obtain the best value for a parameter in a trial function, i.e., exponents of Slater (STO) or Gaussian (GTO) type orbital, Roothaan or linear combination of atomic orbitals (LCAO) expansion coefficients and Cl coefficients. Instead, the generator coordinate method (GCM) introduces the Hill-Wheeler (HW) equation, an integral transform algorithm capable, in principle, to find the best functional form for a given trial function. We present the GCM and the HW equation in Section 2. [Pg.317]


See other pages where Gaussian-type orbitals , trial is mentioned: [Pg.383]    [Pg.45]    [Pg.263]    [Pg.417]    [Pg.315]    [Pg.5]    [Pg.348]   


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