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adf:differenteda

Morokuma的EDA与ADF的EDA的对比

参考:http://aip.scitation.org/doi/10.1063/1.2989805

“A drawback of the Kitaura–Morokuma scheme is that all components are obtained from wave functions that have not been antisymmetrized and thus do not satisfy the Pauli exclusion principle. Another problem is that the calculation of the polarization contribution is subject to the basis-set superposition error and that the error even increases with a larger basis set.”

The drawback that E_orb can only be decomposed further for different irreps is no longer true after 2009, when we have NOCV in ADF.

adf/differenteda.txt · 最后更改: 2017/05/16 22:59 由 liu.jun

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