<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Gerald<div class=""><br class=""></div><div class="">For the neutral XeF2 wf card should set 26 electrons and in your input there is wf,16… So probably it’s this, a typo?.</div><div class=""><br class=""></div><div class="">Best wishes</div><div class="">Jacek<br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><br class=""></div></div></div></div></div><div><blockquote type="cite" class=""><div class="">On Jul 24, 2017, at 3:57 PM, Hoffman, Gerald <<a href="mailto:GHOFFMAN@edinboro.edu" class="">GHOFFMAN@edinboro.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; direction: ltr; font-family: Tahoma; font-size: 10pt;" class="">Using the input file below, I attempted an SCF calculation on the XeF2 molecule using the Stuttgart ECP and basis set for Xe and the Aug-cc-pVQZ basis set for F. I obtained a total energy of -45.33 Hartrees. This is clearly wrong. Each of the fluorines by itself ought to have an energy of -99. Hartrees, and in previous versions of Molpro, the energy of this molecule is around -214. Hartrees. The calculation of XeF gives a reasonable value (-115. Hartrees).<div class=""><br class=""></div><div class="">Help would be appreciated.</div><div class=""><br class=""></div><div class="">Input file:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">***,XeF2</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">memory,50,M</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255); min-height: 14px;" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br class=""></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">angstrom</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255); min-height: 14px;" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br class=""></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">geometry={</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Xe<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">F1<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>-1.99</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">F2<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>0.0000<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>1.99</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">}</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255); min-height: 14px;" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br class=""></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">basis={</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">!</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">! Xenon ecp</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">!</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">ecp,Xe,46,5,3;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">1;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! h</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,1.00,0.00</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! s-h</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,3.940263,122.76382934;2,2.277264,8.30885115;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! p-h</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,3.028373,68.82300437;2,1.394319,3.64674233;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! d-h</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,2.122605,23.65207854;2,0.798669,3.25844113;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! f-h</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,6.164360,-47.70319876;2,1.542374,-6.54113991;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">1;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! g-h</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,1.847892,-7.10585060;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! so-ecp</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,3.028373,-1.74609113*(2/3);2,1.394319,2.19487257*(2/3);</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! so-ecp</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,2.122605,-1.04567591*(2/5);2,0.798669,0.27199291*(2/5);</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">1;<span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>! so-ecp</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2,6.164360,0.20772207*(2/7);</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">!</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">! Xenon basis</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">!</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">spdfg,Xe,ecp46mwb_vqz</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">s,Xe,0.040702,0.019340;c,1.1,1.00;c,2.2,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">p,Xe,0.026108,0.012447;c,1.1,1.00;c,2.2,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">d,Xe,0.089444;c,1.1,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">f,Xe,0.132301;c,1.1,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">!</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">! Fluorine-basis</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">!</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">spdfg,F,avqz</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">s,2,0.034376;c,1.1,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">p,2,0.026272;c,1.1,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">d,2,0.0828;c,1.1,1.00;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">}</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255); min-height: 14px;" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br class=""></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">cpp,init,1;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Xe,1,0.8345,,,0.97391;</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br class=""></span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;">{rhf;wf,16,1,0;}</span></div><p class="p1" style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span></p><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 10px; line-height: normal; font-family: Monaco; background-color: rgb(255, 255, 255); min-height: 14px;" class=""><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br class=""></div><div class=""><br class=""></div><div class="">Gerry Hoffman</div><div class=""><br class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><p class="">Gerald J. Hoffman, Ph. D.</p><p class="">Associate Professor of Chemistry</p><p class="">Edinboro University of Pennsylvania</p><p class="">230 Scotland Road</p><p class="">Edinboro, PA 16444</p><div class=""> <br class="webkit-block-placeholder"></div><p class="">814-732-2813</p><div class=""> <br class="webkit-block-placeholder"></div><p class=""><a href="mailto:ghoffman@edinboro.edu" class="">ghoffman@edinboro.edu</a></p><div class=""> <br class="webkit-block-placeholder"></div></div></div></div></div><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Molpro-user mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Molpro-user@molpro.net" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Molpro-user@molpro.net</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://www.molpro.net/mailman/listinfo/molpro-user" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://www.molpro.net/mailman/listinfo/molpro-user</a></div></blockquote></div><br class=""></div></body></html>