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Electron theory of small molecules (1977)

Sutcliffe, B. T.

[s.l.] : Nature Publishing Group

Nature 267 (1977), S. 653-654

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ISSN: 1476-4687

Source: Nature Archives 1869 - 2009

Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics

Notes: [Auszug] THESE two books are perhaps meant to be read together. The author states in his preface to the Introduction that the book consists of the "earlier and simpler chapters of what was originally conceived of as a comprehensive one-volume work". As such, the Introduction is to provide what the author ...

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1038/267653b0

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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.