{"version":"1.0","provider_name":"Quantum Monte Carlo","provider_url":"https:\/\/vallico.net\/casinoqmc","title":"D5: I get the wrong energy when calculating spin-polarized molecules with gwfn.data files derived from CRYSTAL06 or CRYSTAL09. Why? - Quantum Monte Carlo","type":"rich","width":600,"height":338,"html":"<blockquote class=\"wp-embedded-content\" data-secret=\"K3r1l1zlyX\"><a href=\"https:\/\/vallico.net\/casinoqmc\/faqs\/d5\/\">D5: I get the wrong energy when calculating spin-polarized molecules with <code>gwfn.data<\/code> files derived from CRYSTAL06 or CRYSTAL09. Why?<\/a><\/blockquote><iframe sandbox=\"allow-scripts\" security=\"restricted\" src=\"https:\/\/vallico.net\/casinoqmc\/faqs\/d5\/embed\/#?secret=K3r1l1zlyX\" width=\"600\" height=\"338\" title=\"&#8220;D5: I get the wrong energy when calculating spin-polarized molecules with &lt;code&gt;gwfn.data&lt;\/code&gt; files derived from CRYSTAL06 or CRYSTAL09. Why?&#8221; &#8212; Quantum Monte Carlo\" data-secret=\"K3r1l1zlyX\" frameborder=\"0\" marginwidth=\"0\" marginheight=\"0\" scrolling=\"no\" class=\"wp-embedded-content\"><\/iframe><script>\n\/*! This file is auto-generated *\/\n!function(d,l){\"use strict\";l.querySelector&&d.addEventListener&&\"undefined\"!=typeof URL&&(d.wp=d.wp||{},d.wp.receiveEmbedMessage||(d.wp.receiveEmbedMessage=function(e){var t=e.data;if((t||t.secret||t.message||t.value)&&!\/[^a-zA-Z0-9]\/.test(t.secret)){for(var s,r,n,a=l.querySelectorAll('iframe[data-secret=\"'+t.secret+'\"]'),o=l.querySelectorAll('blockquote[data-secret=\"'+t.secret+'\"]'),c=new RegExp(\"^https?:$\",\"i\"),i=0;i<o.length;i++)o[i].style.display=\"none\";for(i=0;i<a.length;i++)s=a[i],e.source===s.contentWindow&&(s.removeAttribute(\"style\"),\"height\"===t.message?(1e3<(r=parseInt(t.value,10))?r=1e3:~~r<200&&(r=200),s.height=r):\"link\"===t.message&&(r=new URL(s.getAttribute(\"src\")),n=new URL(t.value),c.test(n.protocol))&&n.host===r.host&&l.activeElement===s&&(d.top.location.href=t.value))}},d.addEventListener(\"message\",d.wp.receiveEmbedMessage,!1),l.addEventListener(\"DOMContentLoaded\",function(){for(var e,t,s=l.querySelectorAll(\"iframe.wp-embedded-content\"),r=0;r<s.length;r++)(t=(e=s[r]).getAttribute(\"data-secret\"))||(t=Math.random().toString(36).substring(2,12),e.src+=\"#?secret=\"+t,e.setAttribute(\"data-secret\",t)),e.contentWindow.postMessage({message:\"ready\",secret:t},\"*\")},!1)))}(window,document);\n\/\/# sourceURL=https:\/\/vallico.net\/casinoqmc\/wp-includes\/js\/wp-embed.min.js\n<\/script>\n","description":"The converters in utils\/wfn_converters\/crystal0[6,9] were broken for a period of several years. The error was introduced in patch 2.4.41 and fixed in 2.11.5 (and backfixed into the official 2.10 release). The essence of the problem was that the block of orbital coefficients for the down-spin orbitals was incorrectly just a copy of those for the &hellip; Continue reading &rarr;"}