{"id":72,"date":"2016-06-06T15:49:45","date_gmt":"2016-06-06T19:49:45","guid":{"rendered":"http:\/\/williamkennerly.com\/blog\/?p=72"},"modified":"2016-06-17T14:07:16","modified_gmt":"2016-06-17T18:07:16","slug":"how-to-visualize-molecular-orbitals-on-gaussview","status":"publish","type":"post","link":"http:\/\/williamkennerly.com\/blog\/how-to-visualize-molecular-orbitals-on-gaussview\/","title":{"rendered":"How to Visualize Molecular Orbitals on GaussView"},"content":{"rendered":"<p>Open GaussView and click\u00a0<strong>File<\/strong>-&gt;<strong>Open&#8230;<\/strong>, then open a\u00a0checkpoint (.chk) files. After the GaussView image appears like below, click from the toolbar\u00a0<strong>Results<\/strong>-&gt;<strong>Surfaces\/Contours..<\/strong><\/p>\n<p><strong><a href=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-4.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-83\" src=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-4-300x233.png\" alt=\"image (4)\" width=\"300\" height=\"233\" srcset=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-4-300x233.png 300w, http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-4.png 597w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/a><a href=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-1.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-80\" src=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-1-173x300.png\" alt=\"image (1)\" width=\"173\" height=\"300\" srcset=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-1-173x300.png 173w, http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-1.png 387w\" sizes=\"auto, (max-width: 173px) 100vw, 173px\" \/><\/a><\/strong><\/p>\n<p>A new window will open. Select\u00a0the\u00a0<strong>Cube Actions<\/strong> dropdown and click\u00a0<strong>New Cube<\/strong>. Make sure that the top &#8220;Type&#8221; dropdown is set to Molecular Orbital. Here, you can choose what type of molecular orbital you would like to illustrate (under the HOMO dropdown). For example, the options include HOMO, LUMO, Occupied, Virtual, or you can choose your own combination or molecular orbitals by number. Once you choose, click OK. Then, click\u00a0the\u00a0<strong>Surface Actions<\/strong> dropdown and click\u00a0<strong>New Surface<\/strong>. This will add the MO&#8217;s to your GaussView image.<\/p>\n<p>Below are representations of the HOMO and LUMO molecular orbitals of one conformation of tryptophan.<\/p>\n<p><a href=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-2.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-81\" src=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-2-300x234.png\" alt=\"image (2)\" width=\"300\" height=\"234\" srcset=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-2-300x234.png 300w, http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-2.png 600w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/a><a href=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-3.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-82\" src=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-3-300x233.png\" alt=\"image (3)\" width=\"300\" height=\"233\" srcset=\"http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-3-300x233.png 300w, http:\/\/williamkennerly.com\/blog\/wp-content\/uploads\/2016\/06\/image-3.png 603w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Open GaussView and click\u00a0File-&gt;Open&#8230;, then open a\u00a0checkpoint (.chk) files. After the GaussView image appears like below, click from the toolbar\u00a0Results-&gt;Surfaces\/Contours.. A new window will open. Select\u00a0the\u00a0Cube Actions dropdown and click\u00a0New Cube. Make sure that the top &#8220;Type&#8221; dropdown is set &hellip; <a href=\"http:\/\/williamkennerly.com\/blog\/how-to-visualize-molecular-orbitals-on-gaussview\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[9],"tags":[16],"class_list":["post-72","post","type-post","status-publish","format-standard","hentry","category-chemistry","tag-gaussview"],"_links":{"self":[{"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/posts\/72","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/comments?post=72"}],"version-history":[{"count":3,"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/posts\/72\/revisions"}],"predecessor-version":[{"id":85,"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/posts\/72\/revisions\/85"}],"wp:attachment":[{"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/media?parent=72"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/categories?post=72"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/williamkennerly.com\/blog\/wp-json\/wp\/v2\/tags?post=72"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}