adf:sfotombo
差别
这里会显示出您选择的修订版和当前版本之间的差别。
| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 | ||
| adf:sfotombo [2022/12/12 22:13] – liu.jun | adf:sfotombo [2022/12/12 22:15] (当前版本) – liu.jun | ||
|---|---|---|---|
| 行 29: | 行 29: | ||
| </ | </ | ||
| - | 另外，on the resulting adf.rkf（dmpkf adf.rkf > ASCII.txt命令转化为文本文件，TAPE15需要类似转化为文本文件） one can find the density matrix on AO (SCF%Pmat_A), | + | 另外，on the resulting adf.rkf（dmpkf adf.rkf > ASCII.txt命令转化为文本文件，TAPE15需要类似转化为文本文件） one can find the density matrix on AO (SCF%Pmat_A，此处指上一行为SCF，下一行为Pmat_A，A%SFO类似), the SFO coefficient in AO, in case of symmetry NOSYM, they are stored in A%SFO. If one includes SAVE TAPE15 in the ADF part of the input one can find the overlap matrix on AO on TAPE15 (Matrices%Smat). On adf.rkf one can also find the SCF orbitals, etcetera. I think all the information on the binary result files is in principle enough to recalculate bond-orders. AOs are also called BAS or primitive STOs |
| 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。 | ||
| 密度矩阵与重叠矩阵的存储顺序： | 密度矩阵与重叠矩阵的存储顺序： | ||
| + | |||
| Smat and Pmat are symmetric stored in packed storage mode, meaning consecutively: | Smat and Pmat are symmetric stored in packed storage mode, meaning consecutively: | ||
adf/sfotombo.1670854435.txt.gz · 最后更改: 2022/12/12 22:13 由 liu.jun