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Correlated analytical Hessians

An analytically computed second derivative matrix from a lower level of ab initio calculation (e.g. from a smaller basis calculation or, in the case of an optimization including correlation energy, from an SCF calculation). Similarly, the approximate Hessian from an optimization at a lower level can provide a good initial estimate of the Hessian. [Pg.268]


See other pages where Correlated analytical Hessians is mentioned: [Pg.115]    [Pg.115]    [Pg.284]    [Pg.67]    [Pg.115]    [Pg.666]    [Pg.167]    [Pg.70]    [Pg.104]    [Pg.317]    [Pg.123]    [Pg.276]    [Pg.50]    [Pg.254]    [Pg.39]    [Pg.116]    [Pg.236]    [Pg.495]    [Pg.276]    [Pg.4]    [Pg.676]    [Pg.167]   
See also in sourсe #XX -- [ Pg.115 ]




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