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| | Hv review.sm.copy |
 | | The orbitals, however, must somehow be optimized for maximal ab initio accuracy and, therefore, must differ in precise form from the (actually often partially unspecified) orbitals in the semiempirical methods. |
 | | This crossing of orbital energies for orbitals of the same spatial symmetry is permissible because the 10a' and 11a' orbitals are eigenfunctions of different Fock operators, namely, the 10a' orbital is obtained from the ground state SCF wavefunction, while the 11a' orbital is an IVO from a 1¡A'' state computation. |
 | | In a similar vein, the 11a' and 13a' orbitals become nearly degenerate for a CS distance of 3au, while these two orbitals are rather close in energy over the whole range of SH distances, suggesting the need for including the 13a' orbital in the Hv valence space. |
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