令Gaussian 16中SCF未收敛到默认收敛限也能继续做后续计算的方法
A method to enable subsequent calculations to continue even if SCF in Gaussian 16 does not converge to the default convergence limit
文/Sobereva@北京科音 2021-Nov-17
注:本文内容对目前我用...
在VMD程序里对不同元素的原子用不同颜色显示的方法
The way to display atoms of different elements in different colors in VMD program
文/Sobereva@北京科音
First release: 2021-Nov-11 Last update: 2022-Sep-16
1 前言
之前笔者写了大量的将Multiwfn与VM...
revTPSS泛函结合pcSseg-1基组是计算NMR很好的选择
The revTPSS functional combined with the pcSseg-1 basis set is a good choice for NMR calculations
文/Sobereva@北京科音 2021-Oct-24
1 前言
计算NMR化学位移是量子化学常见而且重要的应用之一,之前笔者也写过一篇文章《谈谈如何又好...
谈谈第一超极化率(beta)的符号的物理意义
On the physical meaning of the sign of the first hyperpolarizability (beta)
文/Sobereve@北京科音 2021-Oct-22
1 前言
在《理论设计由18碳环与锂原子构成的电场可控的光学开关》(http://sobereva.com/630)里介绍的笔者的Carb...
在网上求助计算化学问题的时候必须把问题描述得详细、具体、准确、清楚、完整
When asking for help with computational chemistry problems online, one must describe the problem in detail, specificity, accuracy, clarity and completeness
文/Sobereva@北京科音
First r...
18碳环(cyclo[18]carbon)与石墨烯的相互作用:基于簇模型的研究一例
Interaction between cyclo[18]carbon and graphene: An example of research based on cluster model
文/Sobereva@北京科音 2021-Sep-18
1 前言
自从2019年Science, 365, 1299 (2019)报道在凝聚...
使用Multiwfn定量化和图形化考察分子的平面性(planarity)
Using Multiwfn to quantify and graphically investigate planarity of molecules
文/Sobereva@北京科音
First release: 2021-Sep-16 Last update: 2021-Oct-15
0 前言
分子...
使用Multiwfn计算晶体结构中自由区域的体积、图形化展现自由区域
Using Multiwfn to calculate volume of free regions in crystal structures and graphically display free regions
文/Sobereva@北京科音 2021-Sep-15
0 前言
之前笔者写过一篇《使用Multiwfn图形化展示分子动力学模...
电子空间范围<r^2>和电子径向分布函数的含义以及在Multiwfn中的计算
The meaning of electronic spatial extent <r^2> and electronic radial distribution function as well as their calculation in Multiwfn
文/Sobereva@北京科音
First release: 2...
Multiwfn使用的高效的静电势算法的介绍文章已于PCCP期刊发表!
An introduction article on the efficient electrostatic potential algorithm employed by Multiwfn has been published in the PCCP journal!
文/Sobereva@北京科音 2021-Aug-31
近日,深...
详谈Multiwfn的命令行方式运行和批量运行的方法
Detailed introduction to the command line running and batch running methods of Multiwfn
文/Sobereva@北京科音 2021-Aug-30
0 前言
强大、免费的波函数分析程序Multiwfn(http://sobereva.com/multiwfn)已经被计算化学研究...
显著改进SMD溶剂模型描述Br和I元素精度的溶剂模型SMD18的介绍
Introduction of the solvent model SMD18, which significantly improves the accuracy of the SMD solvent model in describing Br and I elements
文/Sobereva@北京科音 2021-Aug-23
之前笔者在《谈谈隐式溶剂...
Multiwfn中非常实用的几何操作和坐标变换功能介绍
Introduction to the very useful geometric operations and coordinate transformation functions in Multiwfn
文/Sobereva@北京科音
First release: 2021-Aug-16 Last update: 2022-Nov-25
0...