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Configuration state function trial vectors

The contributions to the Hessian terms are obtained by a linear transformation algorithm utilizing trial vectors b(k) that are either a configuration state function trial vector or an orbital trial vector and we have... [Pg.543]

For a configuration state function trial vector we obtain d2Er... [Pg.543]

Our next step for achieving a second order optimization procedure of the energy functional is to obtain the Hessian contribution, denoted by af due to the interactions between the quantum and classical subsystems. This is effectively done by performing linear transformations using configuration state function trial vectors and orbital trial vectors. The trial vectors are denoted and we obtain the following expressions... [Pg.367]

See other pages where Configuration state function trial vectors is mentioned: [Pg.544]    [Pg.368]    [Pg.544]    [Pg.368]    [Pg.16]    [Pg.165]   
See also in sourсe #XX -- [ Pg.543 ]



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