國慶假期馬上來了

是不是感覺一周的疲累又突然輕松了很多

今天給大家推送JAMES B. FORESMAN的高斯講解視頻

大家可以在假期期間好好研究一下

視頻原鏈接：http://faculty.ycp.edu/~jforesma/workshop/tutorials.html

不過需要一些上網(wǎng)的技巧才可以看到視頻。此處我們幫大家把視頻和對應(yīng)的說明文件都下載了下來方便大家學(xué)習(xí)。

啥？你不知道這位叔叔是誰？

他就是Exploring Chemistry With Electronic Structure Methods一書的作者啊。該書被稱為高斯圣經(jīng)，是玩高斯計算的人心目中僅次于軟件手冊的存在。

除了著作書籍，他還錄制了高斯講解視頻，內(nèi)容絕對是值得觀看的。以下是視頻的介紹，這里所有的藍色部分（視頻或計算相關(guān)文件）都已經(jīng)下載并包含在本次推送中。相信我，計算老鳥也能從這里找到自己感興趣的東西。

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

本期教程資源詳見公眾號：

科學(xué)指南針一模擬計算聯(lián)盟