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            <h1 id="seo-header">量子化学软件Gaussian开启多核</h1>
            
            
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                <p><img src="https://img-cdn.limour.top/blog_wp/2020/04/qrcode_for_gh_2f2011f8d30c_1280-e1587098787293.jpg" srcset="https://jscdn.limour.top/gh/Limour-dev/Sakurairo_Vision/load_svg/inload.svg" lazyload></p>
<p>发送 Gauss软件 获得技术支持</p>
<p>第一步 将高斯的路径(一般为<code>C:\G09W</code>) 添加的环境变量Path中<br>成功标志为Win+X 选择打开Shell 输入g09有信息显示</p>
<p>第二步 在高斯路径下的Scratch文件夹内(<code>C:\G09W\Scratch</code>)建立文件<br>文件名为<code>Default.Rou</code>,内容为<code>-P- 4</code>表示开启4线程进行运算<br>由于我的是32位,故<code>-M- 1GB</code>可以正常运行,过大会报错,可不加<br>参数为一行一个</p>
<hr>
<p>打开GaussView画出2,3-二甲基-2-丁烯,右键选择<code>Calculte-Gaussian Calculationa Setup</code> 选择Job Type中的Energy,其他默认<br><code>submit-save-submit</code>进行计算,完成后问关闭窗口-是,打开的文件选<code>.chk</code></p>
<p>再次计算,这次<code>Job Type</code>选<code>Opt+Freq</code>,Method第二项选DFT,进行计算<br>结果文件右键,<code>Results-Vibrations</code>可以看到计算出的红外光谱</p>

                
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    var el = (CONFIG.anchorjs.element || 'h1,h2,h3,h4,h5,h6').split(',');
    var res = [];
    for (var item of el) {
      res.push('.markdown-body > ' + item.trim());
    }
    if (CONFIG.anchorjs.placement === 'left') {
      window.anchors.options.class = 'anchorjs-link-left';
    }
    window.anchors.add(res.join(', '));

    Fluid.events.registerRefreshCallback(function() {
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        var el = (CONFIG.anchorjs.element || 'h1,h2,h3,h4,h5,h6').split(',');
        var res = [];
        for (var item of el) {
          res.push('.markdown-body > ' + item.trim());
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        if (CONFIG.anchorjs.placement === 'left') {
          anchors.options.class = 'anchorjs-link-left';
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        anchors.add(res.join(', '));
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</script>


<script>
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  <script>Fluid.plugins.imageCaption();</script>

  <script  src="/js/local-search.js" ></script>


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  <noscript>
    <div class="noscript-warning">Blog works best with JavaScript enabled</div>
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