adf:fukui2020
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，Conceptual DFT
参数设置
基本的参数设置，可以参考：ADF参数设置详解，这里作为范例，以CO为例子，选择如下参数：
Properties > FuKui Functions勾选亲电、亲核两种进攻的FuKui函数：
同时打开AIM分析，需要设置为Full级别：
保存任务
保存任务的时候，例如命名为 COFuKui，则会生成三个任务，分别是用户研究的这个体系（本例中是水），以及增加、减少1个电子的体系，如下图所示：
运行其中的主任务COFuKui，则会自动先后运行增减电子的体系，最后运行COFuKui这个任务，并生成FuKui函数信息。
如果提交到没有图形界面的Linux服务器
在 COFuKui.run中，有关于两个衍生任务的依赖性：
# dependency: "D:/ADF_DATA/COFuKui.minus" "COFuKui.minus.results/adf.rkf" adf.minus.rkf # dependency: "D:/ADF_DATA/COFuKui.plus" "COFuKui.plus.results/adf.rkf" adf.plus.rkf
如果任务是提交到Linux服务器的，用户可以自行修改文件中所有的路径。 因此应该先运行这两个衍生的任务，然后运行COFiKui.run。
最后一行：
"$AMSBIN/amsreport" "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/adf.rkf" fukui-minus-plus-bader
这里将
${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}
替换为主任务的*.results/的完整路径，例如/home/amsters/task/COFuKui.results
结果查看
数值结果
主任务COFuKui：
SCM > Output > Properties > Conceptual DFT(FDL) ，可以看到：
1，全局指数：
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
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
ADF计算这些量的含义与用途参考文献：
- 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:
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
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：
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 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
4，基于Voronoi的电荷分割方法的结果
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
5，基于QTAIM分割方法的结果
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) COMPOSITE FUKUI FUNCTIONS ========================= 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 COMPOSITE DUAL DESCRIPTORS ========================== Atom w*f(2) S*f(2) S^2*f(2) C(1) 0.011 0.304 0.562 O(2) -0.011 -0.304 -0.562 -------------------------------------------------------------- Total 0.000 0.000 0.000 CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY ==================================================== Atom electro nucleo C(1) 0.355 -0.232 O(2) 0.146 -0.269 -------------------------------------------- Total 0.500 -0.500
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：
类似显示Fukui Minus。
SCM → View → Add → Isosurface: With Phase → Select Field → Properties → Dual Descriptor(FDL)或Dual Descriptor(FMO)
adf/fukui2020.txt · 最后更改: 2023/09/10 23:12 由 liu.jun