The convergence properties of direct methods of energy minimization with respect to linear coefficients in the LCAO-MO-SCF approach |
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| Authors: | B T Sutcliffe |
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| Institution: | (1) Kemisk Laboratorium IV, H. C. Ørsted Institutet, 2100 Copenhagen Ø, Denmark;(2) Present address: Department of Chemistry, University of York, Y01 5DD York, England |
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| Abstract: | It is shown that in the LCAO-MO-SCF problem, if the molecular orbital orthonormality constraints are introduced in the manner first suggested by Fletcher, then the Hessian of the problem is singular. It is suggested that this singularity may well account for the slow convergence observed using direct energy minimization methods to solve the SCF problem. Ways of avoiding the consequences of this singularity are discussed. |
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| Keywords: | Direct energy minimization Convergence of LCAO-MO-SCF calculations |
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