关键词:FuKui Function,Condensed Fukui Function, Local Fukui Function,Conceptual DFT
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。
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
主任务COFuKui:
SCM > Output > Properties > Conceptual DFT(FDL) ,可以看到:
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:
ADF计算这些量的含义与用途参考文献:
后面分别基于Hirshfeld、Mulliken、Voronoi、QTAIM分割电荷方法而产生的分析结果。
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。
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
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
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