Abstract
A new transformation which predicts molecular orbitals at one molecular geometry from those at another is presented. Unlike other transformations, this one maintains invariance when the geometry change reduces to a pure rotation. The transformation is compared to two others for the internal rotation in ethane using the closed shell canonical Hartree–Fock molecular orbitals and the STO-3G basis. In additon to predicting orbitals that are independent of how the internal rotation is specified, the transformation gives remarkably accurate results.
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