{"id":1455,"date":"2012-02-27T09:16:49","date_gmt":"2012-02-27T17:16:49","guid":{"rendered":"http:\/\/wordpress.reed.edu\/shusterman_research\/2012\/02\/pseudopotentials-in-spartan10.html"},"modified":"2014-03-18T10:14:49","modified_gmt":"2014-03-18T17:14:49","slug":"pseudopotentials-in-spartan10","status":"publish","type":"post","link":"https:\/\/blogs.reed.edu\/shusterman_lab\/2012\/02\/pseudopotentials-in-spartan10\/","title":{"rendered":"Pseudopotentials in Spartan&apos;10"},"content":{"rendered":"<p>The Setup: Calculations dialog in Spartan&#8217;10 does not contain a checkbox for pseudopotentials, but they are there (just hidden).<\/p>\n<p>I tried the following experiments with M(CO)4 and B3LYP. Each produced a slightly different result.<\/p>\n<ul>\n<li><b>Setup:<\/b> M = Ni, 6-31G* (menu). <b>Result:<\/b> All-electron calculation with 6-31G* basis for Ni, C, O (149 fns, 29 on Ni, 15 on C, 15 on O)<\/li>\n<li><b>Setup:<\/b> M = Ni, 6-31G* (menu) + BASIS = LACVP* (typed in Options box). <b>Result:<\/b> 10 fewer electrons (Ni core has been replaced) &amp; 5 fewer functions (24 on Ni)<\/li>\n<li><b>Setup:<\/b> M = Pd, 6-31G* (menu). <b>Result:<\/b> Output file states &#8220;Basis set = 6-31G* &amp; LANL2DZ &gt; Kr&#8221;. Same number of basis functions as Ni(CO)4 with BASIS = LACVP*. (Number of electrons is somewhat uncertain and I&#8217;ve contacted Wavefunction about this.)<\/li>\n<\/ul>\n<p>The first and third experiments are at least partially consistent with information in the Spartan&#8217;10 manual (see p. 288, 372, and 521). Pseudopotentials (LACVP) are automatically selected for elements larger than Kr, i.e., for anything beyond the first row of transition elements.<\/p>\n<p>Wavefunction informs me (Feb 25, 2012):<\/p>\n<blockquote><p>The &#8220;new default&#8221; for &#8220;6-31G*&#8221; in Spartan 10, is 6-31G* for atoms<br \/>\n    &lt;= Kr, and LANL2DZ &gt; Kr.<br \/>\n    In Spartan 8 &#8220;6-31G*&#8221; meant 6-31G* for atoms &lt;= Ar and LANL2DZ<br \/>\n    &gt; Ar.&nbsp; (Referred to as LACVP*)<br \/>\n    For completeness LANL2DZ implies 6-31G for atoms &lt;= Ne and<br \/>\n    pseudopotential for atoms above Ar.<\/p><\/blockquote>\n","protected":false},"excerpt":{"rendered":"<p>The Setup: Calculations dialog in Spartan&apos;10 does not contain a checkbox for pseudopotentials, but they are there (just hidden).I tried the following experiments with M(CO)4 and B3LYP. Each produced a slightly different result.Setup: M = Ni, 6-31G* (menu). Result: All-electron&#8230; <a href=\"https:\/\/blogs.reed.edu\/shusterman_lab\/2012\/02\/pseudopotentials-in-spartan10\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":55,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[3],"tags":[8,9,10,11,12],"class_list":["post-1455","post","type-post","status-publish","format-standard","hentry","category-spartan-howto","tag-basis-sets","tag-lacvp","tag-lanl2dz","tag-pseudopotentials","tag-transition-metals"],"_links":{"self":[{"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/posts\/1455","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/users\/55"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/comments?post=1455"}],"version-history":[{"count":2,"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/posts\/1455\/revisions"}],"predecessor-version":[{"id":1850,"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/posts\/1455\/revisions\/1850"}],"wp:attachment":[{"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/media?parent=1455"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/categories?post=1455"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blogs.reed.edu\/shusterman_lab\/wp-json\/wp\/v2\/tags?post=1455"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}