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- | 另外,可以输出基于AO(也叫BAS)的密度矩阵(在adf.rkf文件中KF browser打开,File→Expert Mode,位于SCF→Pmat_A),也能输出基于AO的重叠矩阵(AMSinput→Details→Output Details勾选BAS | + | 另外,on the resulting adf.rkf(dmpkf adf.rkf |
从这个角度,应该是可以计算SFO对Mayer键级的贡献的。 | 从这个角度,应该是可以计算SFO对Mayer键级的贡献的。 | ||
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+ | 密度矩阵与重叠矩阵的存储顺序: | ||
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+ | Smat and Pmat are symmetric stored in packed storage mode, meaning consecutively: | ||
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+ | Suppose one has nsfo SFOs and nbas basis functions (AOs,BAS) A%SFO is stored as coef(nbas, | ||
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+ | SFO_i = sum_j coef_ij bas_j, and first all coefficient for SFO_1, etcetera. Note that one has to take into account the so called npart indices, which are stored in A%npart in case of symmetry NOSYM, the npart indices are indices that give for each of the nbas functions, the number of the basis function in the list of all basis functions. |