量子化学||高斯官方教材作者另一大作
国庆假期马上来了
是不是感觉一周的疲累又突然轻松了很多
今天给大家推送JAMES B. FORESMAN的高斯讲解视频
大家可以在假期期间好好研究一下
视频原链接：http://faculty.ycp.edu/~jforesma/workshop/tutorials.html
不过需要一些上网的技巧才可以看到视频。此处我们帮大家把视频和对应的说明文件都下载了下来方便大家学习。
啥？你不知道这位叔叔是谁？
他就是Exploring Chemistry With Electronic Structure Methods一书的作者啊。该书被称为高斯圣经，是玩高斯计算的人心目中仅次于软件手册的存在。
除了著作书籍，他还录制了高斯讲解视频，内容绝对是值得观看的。以下是视频的介绍，这里所有的蓝色部分（视频或计算相关文件）都已经下载并包含在本次推送中。相信我，计算老鸟也能从这里找到自己感兴趣的东西。
Introduction to GaussViewBasic information about using GaussView for the first time, including how to set preferences and how to use point group symmetry. This example shows how to build tetramethylsilane (TMS).
Formaldehyde Frequencies and Isotope SubstitutionBuild formaldehyde, calculate vibrational frequencies using PM6 model, animate these frequencies and see how they change when the hydrogen atoms are replaced with deuterium atoms.
Searching for Transition Structure and IRC: HCN exampleThis video has no voice over, just the steps in building the transition structure for HCN -> CNH and following it with an IRC. We begin by setting the defaults to use PM6 model chemistry and show lables. We build the reactant and product structures and fix the numbering using auto correct feature of the connection editor tool. We animate the imaginary frequency of the finished QST2 calculation and then submit the IRC calculation. Finally, we show the reaction coordinate surface for the reaction.
Searching for Transition Structure and IRC: 1,3 hydrogen shift
We begin by setting preferences to use the B3LYP 6-31G model chemistry and show labels. We build the reactants and products and then manually adjust the product atom numbering to be consistent. To do this, build propene first. Copy and paste the structure as a new molecule. Rotate the second molecule and align. Then add the methyl group. We submit the QST2 optimization and frequency. When completed, we animate the imaginary frequency. We then submit an IRC calculation using Maxpoints=50, step=25 and recorrect=never. These parameters are useful when following the IRC completely to the endpoints (reactants and products). We display the calculated reaction coordinate. This video is 6.5 minutes long.
Conformational Searching with the OPT=Modredundant Keyword
We show how to produce a PES scan of two dihedral angles using the PM6 model chemistry. We then show the results of a more sophisticated conformational search using Density Functional Theory. The output file for the longer scan can be downloaded here. The video lasts about 11 minutes.
Using A Fragment Guess for antiferromagnetic state
Topics include fragment guess, stability calculation, and visualizing the spin density for the transition metal complex anion shown above. The video lasts about 15 min. Skip to the 6 min point to just see how GaussView can be used to construct a fragment guess. The formatted checkpoint file created in the video can be downloaded here.
Franck-Condon CalculationHere we demonstrate a Franck-Condon calculation where the ground state is a neutral species and the excited state is a cation. An ionization spectrum is produced. This type of calculation is similar to the one needed to model a UV-Vis absorption spectrum. The video lasts 8 minutes.
Defining ONIOM LayersHere we describe how to prepare an ONIOM calculation using the tools available in GaussView. The video lasts about 18 minutes.
Advanced Building (demo in progress...)Advanced building of molecular structures
本期教程资源详见公众号：
科学指南针一模拟计算联盟
