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在阅读论文时常常看见对某物质的NPA电荷进行计算,通常与福井函数写在一个表里,如下图,但是文章中似乎并没有用NPA电荷来说明什么,是不是仅是计算福井函数时的“副产物”.,计算化学公社 npa有多种含义,但在金融领域,NPA主要指的是“Non-Performing Asset”,即不良资产。 在金融领域,NPA(Non-Performing Asset)主要指的是不良资产,是指银行或其他金融机构无法按照原定条件收回本金和利息的资产。这些资产通常是由于借款人违约、破产、无力偿还或其他原因而无法正常回收的贷款或投资. 用NBO方法得到NPA电荷,alpha自旋轨道和beta自旋轨道下分别给出以下两个表格,请问每个原子的NPA电荷是 (alpha+beta)/2吗,还是应该如何计算,麻烦大神们指导一下,谢谢!

[nbo相关] 做npa电荷分析问题求助 [复制链接 copy url] 作者 Author: wang1345 时间: 2015-7-9 08:54 标题: 求助NPA电荷分析 我做了一个体系,研究的是协同作用,本来按照常理来说应该是反协同作用,是一类的物质,差别就在只有一个原子换了,其中F做出来是反协同作用,但是Cl和Br的体系做出来就是正协同作用,我想请问一下,通过看原子的NPA电荷,能比较出. 进入multiwfn程序后,先输入7,出来系列选项,再选几号是可以计算NPA电荷的?谢谢,计算化学公社

之前用linux系统做频率计算和结构优化,在相同的计算水平下,计算同一个分子的cpu时长是5 hours 6 minutes 12.8 seconds,之后想计算红外和进行npa分析,就多加了pop=npa ,.,计算化学公社

请问1、pop=npa计算得到的自然电荷数值可以直接用于比较吗? 计算过渡态时,能否通过比较反应物,过渡态,产物的自然电荷数值分布判断电子的流向? 最近帮一个朋友算了两个系列的分子,朋友要求“算N原子的电子密度在不同基团中的大小差异”,那我用原子电荷表征,采用NPA和ADCH方法。先附上两个系列的分子:.,计算化学公社 我做了一个体系,研究的是协同作用,本来按照常理来说应该是反协同作用,是一类的物质,差别就在只有一个原子换了,其中F做出来是反协同作用,但是Cl和Br的体系做出来就是.,计算化学公社

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