PS:鉴于有一些人看完了本文还是觉得操作上吃力,笔者专门录了个视频予以演示:https://www.bilibili.com/video/av28653613
在Origin中绘制能量折线图的方法
The method of drawing energy profile map in Origin
文/Sobereva @北京科音 2016-Feb-9
很多讨论反应机理的文章都会给出能量折线图,用于描述反应过程中...
Gaussian中用TDDFT计算激发态和吸收、荧光、磷光光谱的方法
Method for calculating excited states and absorption, fluorescence, and phosphorescence spectra using TDDFT in Gaussian
文/Sobereva @北京科音
First release: 2015-Dec-22 Last update:&nb...
基于过渡态理论计算反应速率常数的Excel表格
Excel spreadsheet for calculating reaction rate constant based on transition state theory
Created by Sobereva @北京科音
First release:2015-Dec-10 Last update:2020-Jun-7
这个是笔者基于过渡态理论计算单分子和双...
在线基组和赝势数据库一览
Overview of online basis set and pseudopotential databases
文/Sobereva @北京科音
First release: 2015-Nov-11 Last update: 2025-Feb-19
量子化学程序都自带了基组或赝势库,但是显然是很难做到全面。缺的基组可以从其它程序自带基组库中借过来,但更常用的做...
Gaussian单点能自动相互运算工具enecalc
enecalc: A tool for performing mathematical operations on single point energies calculated by Gaussian
文/Sobereva @北京科音
First release: 2015-Nov-3 Last update: 2020-Aug-21
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