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  137. <h1 id="seo-header">量子化学软件Gaussian开启多核</h1>
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  139. <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>
  140. <p>发送 Gauss软件 获得技术支持</p>
  141. <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>
  142. <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>
  143. <hr>
  144. <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>
  145. <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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  160. <a href="/tags/Gaussian/" class="print-no-link">#Gaussian</a>
  161. <a href="/tags/IR/" class="print-no-link">#IR</a>
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  322. var boardTop = boardCtn.offset().top;
  323. window.tocbot.init(Object.assign({
  324. tocSelector : '#toc-body',
  325. contentSelector : '.markdown-body',
  326. linkClass : 'tocbot-link',
  327. activeLinkClass : 'tocbot-active-link',
  328. listClass : 'tocbot-list',
  329. isCollapsedClass: 'tocbot-is-collapsed',
  330. collapsibleClass: 'tocbot-is-collapsible',
  331. scrollSmooth : true,
  332. includeTitleTags: true,
  333. headingsOffset : -boardTop,
  334. }, CONFIG.toc));
  335. if (toc.find('.toc-list-item').length > 0) {
  336. toc.css('visibility', 'visible');
  337. }
  338. Fluid.events.registerRefreshCallback(function() {
  339. if ('tocbot' in window) {
  340. tocbot.refresh();
  341. var toc = jQuery('#toc');
  342. if (toc.length === 0 || !tocbot) {
  343. return;
  344. }
  345. if (toc.find('.toc-list-item').length > 0) {
  346. toc.css('visibility', 'visible');
  347. }
  348. }
  349. });
  350. });
  351. </script>
  352. <script src=https://lib.baomitu.com/clipboard.js/2.0.11/clipboard.min.js></script>
  353. <script>Fluid.plugins.codeWidget();</script>
  354. <script>
  355. Fluid.utils.createScript('https://jscdn.limour.top/npm/anchor-js@4.3.1/anchor.min.js', function() {
  356. window.anchors.options = {
  357. placement: CONFIG.anchorjs.placement,
  358. visible : CONFIG.anchorjs.visible
  359. };
  360. if (CONFIG.anchorjs.icon) {
  361. window.anchors.options.icon = CONFIG.anchorjs.icon;
  362. }
  363. var el = (CONFIG.anchorjs.element || 'h1,h2,h3,h4,h5,h6').split(',');
  364. var res = [];
  365. for (var item of el) {
  366. res.push('.markdown-body > ' + item.trim());
  367. }
  368. if (CONFIG.anchorjs.placement === 'left') {
  369. window.anchors.options.class = 'anchorjs-link-left';
  370. }
  371. window.anchors.add(res.join(', '));
  372. Fluid.events.registerRefreshCallback(function() {
  373. if ('anchors' in window) {
  374. anchors.removeAll();
  375. var el = (CONFIG.anchorjs.element || 'h1,h2,h3,h4,h5,h6').split(',');
  376. var res = [];
  377. for (var item of el) {
  378. res.push('.markdown-body > ' + item.trim());
  379. }
  380. if (CONFIG.anchorjs.placement === 'left') {
  381. anchors.options.class = 'anchorjs-link-left';
  382. }
  383. anchors.add(res.join(', '));
  384. }
  385. });
  386. });
  387. </script>
  388. <script>
  389. Fluid.utils.createScript('https://lib.baomitu.com/fancybox/3.5.7/jquery.fancybox.min.js', function() {
  390. Fluid.plugins.fancyBox();
  391. });
  392. </script>
  393. <script>Fluid.plugins.imageCaption();</script>
  394. <script src="/js/local-search.js" ></script>
  395. <!-- 主题的启动项,将它保持在最底部 -->
  396. <!-- the boot of the theme, keep it at the bottom -->
  397. <script src="/js/boot.js" ></script>
  398. <noscript>
  399. <div class="noscript-warning">Blog works best with JavaScript enabled</div>
  400. </noscript>
  401. <!-- hexo injector body_end start -->
  402. <script defer src="/theme-inject/timeliness.js"></script>
  403. <!-- hexo injector body_end end --></body>
  404. </html>