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The convergence properties of direct energy minimisation with respect to linear coefficients in the MC-LCAO-MO-SCF approach (1975)

Sutcliffe, B. T.

Springer

Theoretical chemistry accounts 39 (1975), S. 93-102

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ISSN: 1432-2234

Keywords: MC approach ; Direct energy minimisation within the MC approach

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract It is shown that in the LCAO-MO-MC-SCF problem, if the molecular orbital orthonormality constraints are introduced in the manner suggested by Kari and Sutcliffe or indeed by any similar method then the Hessian of the problem with respect to the linear coefficients is singular. The nature of this singularity is analysed and it is shown that in general it is possible to remove it in a level-shifting-like scheme, but that only in certain special cases is this procedure likely to be quickly convergent.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00547789

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