<div dir="ltr">Dear Molpro users,<div><br></div><div>I want to calculate the ground state energy of Mn+ (4s13d5) with molpro, but it fails. Here are my input and error message.</div><div><br></div><div>




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<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1" style="">gprint,basis</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">gprint,orbital</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><br></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">basis, aug-cc-pwCVTZ-DK</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">geometry={</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">Mn</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">}</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">SET,SPIN=6</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">SET,CHARGE=1</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">{rhf</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1" style="">ORBPRINT,12}</font></span></p>


<br></div><div>But it returned me the error:</div><div>




<span></span>





<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(51,187,200);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1">Molecular orbital dump at record<span class="gmail-Apple-converted-space" style="">        </span>2100.2</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(51,187,200);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1"><span class="gmail-Apple-converted-space"> </span>? Error</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(51,187,200);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1"><span class="gmail-Apple-converted-space"> </span>?<span class="gmail-Apple-converted-space">  </span>Cannot assign configuration. Please used closed directive</font></span></p>
<p class="gmail-p1" style="margin:0px;font-style:normal;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(51,187,200);background-color:rgb(255,255,255)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font size="1"><span class="gmail-Apple-converted-space" style=""> </span>? The problem occurs in find_config</font></span></p><br></div><div>Does anyone know what the problem is?</div><div><br></div><div>Thanks!</div><div><br></div><div>Sincerely</div><div>Laura</div></div>