The entire 23 A-S electronic states of BN are calculated with high-level ab initio electronic structure internally contracted multi-reference configuration interaction plus Davidson correction (MRCI+Q) method at the l...
The entire 23 A-S electronic states of BN are calculated with high-level ab initio electronic structure internally contracted multi-reference configuration interaction plus Davidson correction (MRCI+Q) method at the level of the all-electron aug-cc-pVQZ, where the Douglas-Kroll scalar relativistic effect is taken into account.
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