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Abstract
An absolute energy minimum variational principle is used for carrying out linear-scalingcalculations with non-orthogonal localized orbitals. Comparing with results based onorthogonal localized molecular orbitals, the method is shown to give significantly moreaccurate results when the localized molecular orbitals are allowed to be non-orthogonal.This is made possible by introducing a second minimization for approximatingthe inverse overlap matrix. We also show how an exact line search may be usedefficiently with the conjugate gradient method for minimizing the energy functional.
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