- LCAO(LinearCombinationofAtomicOrbitals)TheprogramofAbInitioLCAOSCFMOCalculationsUsingGTFasBasisSetsThetreatmentofheteronucleardiatomicmoleculesbyLCAO-MOtheoryisnotfundamentallydifferentfromthetreatmentofhomonucleardiatomics.在LCAO-MO-AM水平上计算了取...
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