Abstract
Abstract A super configuration–interaction method is applied to a direct calculation of orthogonal localized molecular orbitals (LMO). Its iterative procedure converges quadratically, retaining the initial forms of the LMOs. When the basis sets of large sizes are employed for the calculation, Davidson’s diagonalization method can be adopted beneficially, where the time-consuming four-index transformation of LMO integrals is replaced by simpler two-index transformations. Test calculations using double-zeta basis sets are reported in detail for H2CO (formaldehyde). B2H6 (diborane), C3H4(1-propyne [metylacetylene]), and cytosine. The implication of the method concerning macromolecular calculations is discussed.
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