adf:showallmos
如何列出所有的轨道
计算完毕之后，out文件会列出比较外层的轨道的信息，例如：
List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.099 2.00 9 A 92.29% 9 A -18.950 2.00 1 Region_2 4.76% 10 A -18.287 2.00 1 Region_2 2.11% 1 A -3.198 1.00 2 Region_1 -18.434 2.00 10 A 92.13% 10 A -18.287 2.00 1 Region_2 5.90% 9 A -18.950 2.00 1 Region_2 1.28% 1 A -3.198 1.00 2 Region_1 -17.162 2.00 11 A 98.77% 11 A -17.134 2.00 1 Region_2 0.52% 10 A -18.287 2.00 1 Region_2 -15.778 2.00 12 A 99.93% 12 A -15.811 2.00 1 Region_2 0.03% 23 A -8.314 2.00 1 Region_2 -15.500 2.00 13 A 99.88% 13 A -15.512 2.00 1 Region_2 0.03% 1 A -3.198 1.00 2 Region_1 -13.857 2.00 14 A 97.01% 14 A -13.817 2.00 1 Region_2 1.15% 16 A -11.662 2.00 1 Region_2 -13.143 2.00 15 A 99.98% 15 A -13.150 2.00 1 Region_2 0.01% 14 A -13.817 2.00 1 Region_2 -12.603 2.00 16 A 72.58% 16 A -11.662 2.00 1 Region_2 12.21% 1 A -3.198 1.00 2 Region_1 4.38% 33 A -1.327 1.00 1 Region_2 2.90% 18 A -9.748 2.00 1 Region_2 2.55% 14 A -13.817 2.00 1 Region_2 1.31% 20 A -9.266 2.00 1 Region_2 1.25% 10 A -18.287 2.00 1 Region_2 -10.655 2.00 17 A 93.05% 17 A -10.622 2.00 1 Region_2 4.02% 16 A -11.662 2.00 1 Region_2 1.23% 18 A -9.748 2.00 1 Region_2 -10.089 2.00 18 A 68.48% 18 A -9.748 2.00 1 Region_2 10.91% 16 A -11.662 2.00 1 Region_2 6.48% 20 A -9.266 2.00 1 Region_2 4.66% 17 A -10.622 2.00 1 Region_2 4.20% 1 A -3.198 1.00 2 Region_1 2.48% 33 A -1.327 1.00 1 Region_2 1.86% 21 A -9.061 2.00 1 Region_2 …… ……
如果要想列出所有轨道信息，包括1s轨道等，那么需要勾选：Details > Output Details > All orbital energies。勾选之后，同样的体系，就会显示所有内层未冻结电子，例如上例将显示为：
List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -268.742 2.00 1 A 99.77% 8 A -267.586 2.00 1 Region_2 0.10% 2 A -268.442 2.00 1 Region_2 -268.501 2.00 2 A 100.00% 1 A -268.502 2.00 1 Region_2 -268.403 2.00 3 A 93.56% 3 A -268.409 2.00 1 Region_2 5.16% 2 A -268.442 2.00 1 Region_2 1.28% 4 A -268.392 2.00 1 Region_2 -268.385 2.00 4 A 86.33% 4 A -268.392 2.00 1 Region_2 13.62% 2 A -268.442 2.00 1 Region_2 -268.351 2.00 5 A 81.12% 2 A -268.442 2.00 1 Region_2 12.38% 4 A -268.392 2.00 1 Region_2 6.39% 3 A -268.409 2.00 1 Region_2 -268.340 2.00 6 A 100.00% 7 A -268.342 2.00 1 Region_2 -268.274 2.00 7 A 99.90% 5 A -268.348 2.00 1 Region_2 0.08% 8 A -267.586 2.00 1 Region_2 -268.262 2.00 8 A 99.89% 6 A -268.342 2.00 1 Region_2 0.10% 8 A -267.586 2.00 1 Region_2 -19.099 2.00 9 A 92.29% 9 A -18.950 2.00 1 Region_2 4.76% 10 A -18.287 2.00 1 Region_2 2.11% 1 A -3.198 1.00 2 Region_1 -18.434 2.00 10 A 92.13% 10 A -18.287 2.00 1 Region_2 5.90% 9 A -18.950 2.00 1 Region_2 1.28% 1 A -3.198 1.00 2 Region_1 -17.162 2.00 11 A 98.77% 11 A -17.134 2.00 1 Region_2 …… ……
adf/showallmos.txt · 最后更改: 2017/04/19 18:29 由 liu.jun