<div dir="ltr">Hi All,<div><br></div><div>Is it possible to calculate states with different spin multiplicity when using SELECT and CON cards? I am computing triplet and singlet states and if I only compute singlet states then the calculation runs fine, but, if I add triplet state the calculation fails with the following error.</div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><span style=""></span><br></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style=""> ? Error</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style=""> ? illegal ms2</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style=""> ? The problem occurs in cicon</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><span style=""></span><br></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style=""> GLOBAL ERROR fehler on processor 0</span></p></div><div><br></div><div>Here is the relevant part of the input. One of the CON card for singlet A1 is same as Triplet A1, not sure how to distinguish between singlet and triplet CON cards.</div><div><br></div><div>Thanks</div><div>Amit</div><div><br></div><div>! C2v symmetry</div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">{multi</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">occ,</span><span style="color:rgb(195,55,32)">8</span><span style="">,</span><span style="color:rgb(195,55,32)">3</span><span style="">,</span><span style="color:rgb(195,55,32)">3</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">closed,</span><span style="color:rgb(195,55,32)">3</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">! triplet a1 (RUNS fine if I dont compute this state)</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">wf,</span><span style="color:rgb(195,55,32)">20</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="color:rgb(213,59,211)">;</span><span style="">state,</span><span style="color:rgb(195,55,32)">1</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">select </span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">2</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz px px py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">!</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">! singlet states</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">!</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">wf,</span><span style="color:rgb(195,55,32)">20</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="color:rgb(213,59,211)">;</span><span style="">state,</span><span style="color:rgb(195,55,32)">3</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">select</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">2</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz px px py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">!</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">wf,</span><span style="color:rgb(195,55,32)">20</span><span style="">,</span><span style="color:rgb(195,55,32)">3</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="color:rgb(213,59,211)">;</span><span style="">state,</span><span style="color:rgb(195,55,32)">3</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">select</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">2</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz px px py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">!</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">wf,</span><span style="color:rgb(195,55,32)">20</span><span style="">,</span><span style="color:rgb(195,55,32)">4</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="color:rgb(213,59,211)">;</span><span style="">state,</span><span style="color:rgb(195,55,32)">2</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">select</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style=""> ! </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">2</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz px px py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">2</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz px px py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">!</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">wf,</span><span style="color:rgb(195,55,32)">20</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="color:rgb(213,59,211)">;</span><span style=""> state,</span><span style="color:rgb(195,55,32)">5</span><span style=""> ! </span><span style="color:rgb(195,55,32)">3</span><span style="">s2 </span><span style="color:rgb(195,55,32)">3</span><span style="">p6 </span><span style="color:rgb(195,55,32)">4</span><span style="">s </span><span style="color:rgb(195,55,32)">4</span><span style="">p</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">select ! </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">2</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz </span><span style="color:rgb(195,55,32)">1</span><span style="">s </span><span style="color:rgb(195,55,32)">1</span><span style="">pz px px py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! ground state</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! pz -> s</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! pz pz</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style=""> ! px px</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="color:rgb(206,121,36)">CON</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">2</span><span style="">,</span><span style="color:rgb(195,55,32)">0</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style="">,</span><span style="color:rgb(195,55,32)">1</span><span style=""> ! py py</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span style="">}</span></p></div></div>