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adf:fukui2020 [2023/09/10 22:30] – [如果提交到没有图形界面的Linux服务器] liu.jun | adf:fukui2020 [2023/09/10 23:12] (当前版本) – [Conceptual DFT计算福井函数(FuKui函数)、简缩福井函数(Condensed FuKui Function)] liu.jun |
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======计算福井函数(FuKui函数)、简缩福井函数(Condensed FuKui Function)====== | ======Conceptual DFT计算福井函数(FuKui函数)、简缩福井函数(Condensed FuKui Function)====== |
关键词:FuKui Function,Condensed Fukui Function, Local Fukui Function | 关键词:FuKui Function,Condensed Fukui Function, Local Fukui Function,Conceptual DFT |
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=====结果查看===== | =====结果查看===== |
====数值结果==== | ====数值结果==== |
SCM > Output > Properties > Condensed FuKui,可以看到FuKui函数: | 主任务COFuKui: |
| |
| SCM > Output > Properties > Conceptual DFT(FDL) ,可以看到: |
| ===1,全局指数:=== |
<code> | <code> |
F U K U I F U N C T I O N S | GLOBAL DESCRIPTORS |
| ================== |
| |
| Electronic chemical potential mu+ = -0.000 |
| Electronic chemical potential mu- = -0.540 |
| Electronic chemical potential mu = -0.270 |
| Electronegativity (chi=-mu) = 0.270 |
| Hardness (eta) = 0.540 |
| Softness (S) = 1.852 |
| Electrophilicity index (w=omega) = 0.068 |
| Dissociation energy (nucleofuge) = 1.837 (eV) |
| Dissociation energy (electrofuge) = 16.531 (eV) |
| Electrodonating power (w-) = 0.304 |
| Electroaccepting power (w+) = 0.034 |
| Net electrophilicity = 0.338 |
| </code> |
| 即: |
| * plus体系的化学势(plus体系与当前体系的能量差) |
| * minus体系的化学势(minus体系与当前体系的能量差) |
| * 当前性体系的化学势 |
| * Mulliken电负性 |
| * 电子的硬度 |
| * 电子的软度 |
| * 亲电指数 |
| * 等等 |
| <color blue>**ADF计算这些量的含义与用途参考文献:**</color> |
| * G. Hoffmann, V. Tognetti and L. Joubert, J. Mol. Model. 24, 281 (2018) |
| |
| 后面分别基于Hirshfeld、Mulliken、Voronoi、QTAIM分割电荷方法而产生的分析结果。 |
| |
| ===2,基于Hirshfeld:=== |
| |
| <code> |
| Hirshfeld Partitioning |
| |
| |
| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
| |
| Atom f+ f- f0 f(2) |
| C(1) 0.664 0.621 0.643 0.043 |
| O(2) 0.336 0.379 0.357 -0.043 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 0.000 |
| |
| |
| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
| |
| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.230 1.150 1.190 0.147 |
| O(2) 0.622 0.702 0.662 -0.147 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 0.000 |
| |
| Please note that s(2)=S^2*f(2) (approximation) |
| |
| |
| COMPOSITE FUKUI FUNCTIONS |
| ========================= |
| |
| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.335 0.045 |
| O(2) -0.000 -0.205 0.023 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
| |
| |
| COMPOSITE DUAL DESCRIPTORS |
| ========================== |
| |
| Atom w*f(2) S*f(2) S^2*f(2) |
| |
| C(1) 0.003 0.080 0.147 |
| O(2) -0.003 -0.080 -0.147 |
| -------------------------------------------------------------- |
| Total 0.000 0.000 0.000 |
| |
| |
| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
| |
| Atom electro nucleo |
| |
| C(1) 0.337 -0.305 |
| O(2) 0.163 -0.195 |
| -------------------------------------------- |
| Total 0.500 -0.500 |
| </code> |
| 包括每个原子的正则系综主要原子描述符、巨正则系综主要原子描述符、复合FuKui函数、复合双描述符、简缩局部亲电与亲核指数。 |
| |
| ===3,基于Mulliken电荷分割方法的结果:=== |
| <code> |
| Mulliken Partitioning |
| |
| |
| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
| |
| Atom f+ f- f0 f(2) |
| C(1) 0.727 0.674 0.701 0.053 |
| O(2) 0.273 0.326 0.299 -0.053 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 0.000 |
| |
| |
| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
| |
| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.346 1.248 1.297 0.182 |
| O(2) 0.506 0.604 0.555 -0.182 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 0.000 |
| |
| Please note that s(2)=S^2*f(2) (approximation) |
| |
| |
| COMPOSITE FUKUI FUNCTIONS |
| ========================= |
| |
| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.364 0.049 |
| O(2) -0.000 -0.176 0.018 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
| |
| |
| COMPOSITE DUAL DESCRIPTORS |
| ========================== |
| |
| Atom w*f(2) S*f(2) S^2*f(2) |
| |
| C(1) 0.004 0.098 0.182 |
| O(2) -0.004 -0.098 -0.182 |
| -------------------------------------------------------------- |
| Total 0.000 0.000 0.000 |
| |
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| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
| |
| Atom electro nucleo |
| |
| C(1) 0.370 -0.330 |
| O(2) 0.130 -0.170 |
| -------------------------------------------- |
| Total 0.500 -0.500 |
| </code> |
| |
| ===4,基于Voronoi的电荷分割方法的结果=== |
| <code> |
| Vorono? Partitioning |
| |
| |
| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
| |
| Atom f+ f- f0 f(2) |
| C(1) 0.662 0.598 0.630 0.064 |
| O(2) 0.338 0.402 0.370 -0.064 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 -0.000 |
| |
| |
| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
| |
| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.226 1.107 1.167 0.219 |
| O(2) 0.626 0.744 0.685 -0.219 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 -0.000 |
| |
| Please note that s(2)=S^2*f(2) (approximation) |
| |
| |
| COMPOSITE FUKUI FUNCTIONS |
| ========================= |
| |
| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.323 0.045 |
| O(2) -0.000 -0.217 0.023 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
| |
| |
| COMPOSITE DUAL DESCRIPTORS |
| ========================== |
| |
| Atom w*f(2) S*f(2) S^2*f(2) |
| |
| C(1) 0.004 0.119 0.219 |
| O(2) -0.004 -0.119 -0.219 |
| -------------------------------------------------------------- |
| Total -0.000 -0.000 -0.000 |
| |
| |
| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
| |
| Atom electro nucleo |
| |
| C(1) 0.339 -0.291 |
| O(2) 0.161 -0.209 |
| -------------------------------------------- |
| Total 0.500 -0.500 |
| </code> |
| |
| ===5,基于QTAIM分割方法的结果=== |
| <code> |
| QTAIM Partitioning |
| |
| |
| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
| |
| Atom f+ f- f0 f(2) |
| C(1) 0.668 0.504 0.586 0.164 |
| O(2) 0.332 0.496 0.414 -0.164 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 0.000 |
| |
| |
| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
| |
| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.237 0.933 1.085 0.562 |
| O(2) 0.615 0.919 0.767 -0.562 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 0.000 |
| |
| Please note that s(2)=S^2*f(2) (approximation) |
| |
Condensed Fukui minus functions: | |
| |
Hirshfeld Mulliken Voronoi | COMPOSITE FUKUI FUNCTIONS |
C(1) 0.622 0.676 0.600 | ========================= |
O(2) 0.378 0.324 0.400 | |
| |
| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.272 0.045 |
| O(2) -0.000 -0.268 0.022 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
| |
Local Fukui minus softness: | |
| |
Hirshfeld Mulliken Voronoi | COMPOSITE DUAL DESCRIPTORS |
C(1) 3.145 3.418 3.033 | ========================== |
O(2) 1.911 1.638 2.022 | |
| |
| Atom w*f(2) S*f(2) S^2*f(2) |
| |
Condensed Fukui plus functions: | C(1) 0.011 0.304 0.562 |
| O(2) -0.011 -0.304 -0.562 |
| -------------------------------------------------------------- |
| Total 0.000 0.000 0.000 |
| |
Hirshfeld Mulliken Voronoi | |
C(1) 0.665 0.728 0.663 | |
O(2) 0.335 0.272 0.337 | |
| |
| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
| |
Local Fukui plus softness: | Atom electro nucleo |
| |
Hirshfeld Mulliken Voronoi | C(1) 0.355 -0.232 |
C(1) 3.362 3.680 3.352 | O(2) 0.146 -0.269 |
O(2) 1.694 1.375 1.704 | -------------------------------------------- |
| Total 0.500 -0.500 |
</code> | </code> |
AMS默认情况下即可以输出基于Hirshfeld、Mulliken、Voronoi电荷的Fukui函数。 | |
====可视化==== | ====可视化==== |
SCM → View → Add → Isosurface: With Phase → Select Field → Properties → Fukui Plus 提示选择Plus任务生成*.rkf文件,即COFuKui.results/adf.plus.rkf,即显示: | SCM → View → Add → Isosurface: With Phase → Select Field → Properties → Fukui Plus 提示选择Plus任务生成*.rkf文件,即COFuKui.results/adf.plus.rkf,即显示: |