如题,计算Fukui函数的时候需要计算该分子的NBO电荷,是加上pop=nbo还是其他关键词 返回小木虫查看更多分享至: 更多 今日热帖新手求助计算时老... 势能面扫描问题求... 【双语版】高级有... Gaussian... 求助CD作图 关于ORCA并行... 溶剂环境下计算小... gaussian...精华评论 ZDBWHZ 你为何要计算福井函数?
福井函数(Fukui function)与双描述符(dual descriptor)是概念密度泛函理论框架下定义的非常流行的用于预测反应位点的方法,笔者之前写过很多相关文章,连同大量相关综述都汇总提供在了这里:《概念密度泛函综述和重要文献合集》(http://bbs.keinsci.com/thread-384-1-1.html)。如果读者对一般形式的福井函数和双描述符都...
一般Fukui Function可以推测亲核、亲电位点，计算方法Multiwfn手册一搜就有，很容易计算，不过对“性能比较...
(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one ( BPHI ), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond angle, and bond length are...
Gaussian+Multiwfn是绘制Fukui函数等值面图最便利的工具，没有之一。获得两个态波函数文件，Multiwfn敲几下...
从MS-DMol3中可以方便的获得基于Mulliken或Hirshfeld电荷的Fukui(0)的等值面图，但基于Gaussian的wfn却不...
The electronic structural calculation is performed for the target molecule by using the Gaussian 16 W package [10]. The molecule is viewed by Gauss View 6. The software is implemented on an Intel® Core™ i-7 8700 CPU @ 3.20 GHz processor with 32 GB RAM. All the calculations are carr...
as well as the location of the Fukui function and the shape of the molecular electrostatic potential. The role of some global reactivity descriptors, like the vertical ionization potential,I, and the vertical electron affinity,A, is also analyzed in order to gain a deeper insight on the intrins...
The electronic structure and the onset of decomposition processes of the four conformers of the RDX molecule were studied through the density functional theory (DFT) along with the B3LYP functional and the 6-311+G(2d,p) Gaussian basis set. The computed DFT electron density was decomposed into ...
The molecular modelling of 2-(morpholine) ethyl ammonium picrate monohydrate (2MPAPM), was using density functional theory (DFT) with Gaussian 09 programme package was used to perform computations at the level of B3LYP/6–311 G(d,p). Electronic spectra indicated that highest absorption was at...